PARSER> cell 85.7 85.7 178.1 90 90 120. PARSER> symmetry p6522 PARSER> number_wavelength 4 PARSER> list 10000 PARSER> resol 15 2.8 PARSER> group 1 2 PARSER> fa PARSER> infile fa l1.hkl l2.hkl l3.hkl l4.hkl PARSER> outfile fa /ocean/wu/madmrg.dat PARSER> xplor mergit /ocean/wu/fa.dat PARSER> mirror 1 24 5 0 0 1 PARSER> mirror 25 62 5 -1 -1 0 PARSER> batch_group 1 24 PARSER> batch_group 25 62 PARSER> format ccp4 PARSER> local all group 1 reso 30. 3.5 PARSER> local all group 1 reso 3.5 2.8 PARSER> local all group 2 reso 30. 3.5 PARSER> local all group 2 reso 3.5 2.8 PARSER> absf 372.0 PARSER> wave_local group 1 2 reso 30 3.5 PARSER> wave_local group 1 2 reso 3.5 2.8 PARSER> fit scale 0 0 0 0 PARSER> fit fp 0 1 1 1 PARSER> fit fpp 0 1 1 1 PARSER> outp ft PARSER> scat 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163 2.8409 PARSER> fp -4.1 -10.0 -8.5 -3.2 PARSER> fpp 0.51 4.0 5.5 3.7 PARSER> scale 1.00 0.987 0.991 1.003 PARSER> faflag 500 20 Cell dimensions: 85.70 85.70 178.10 90.00 90.00 120.00 Space group: P6522 PLEASE CHECK THE SYMMETRY OPERATORS! Rotation Translation (X12) symmetry # 1( 1): 1 0 0 0 1 0 0 0 1 0 0 0 symmetry # 2( 3): 0 -1 0 1 -1 0 0 0 1 0 0 8 symmetry # 3( 5): -1 1 0 -1 0 0 0 0 1 0 0 4 symmetry # 4( 7): -1 0 0 0 -1 0 0 0 1 0 0 6 symmetry # 5( 9): 0 1 0 -1 1 0 0 0 1 0 0 2 symmetry # 6(11): 1 -1 0 1 0 0 0 0 1 0 0 10 symmetry # 7(13): 0 1 0 1 0 0 0 0 -1 0 0 8 symmetry # 8(15): 1 -1 0 0 -1 0 0 0 -1 0 0 0 symmetry # 9(17): -1 0 0 -1 1 0 0 0 -1 0 0 4 symmetry #10(19): 0 -1 0 -1 0 0 0 0 -1 0 0 2 symmetry #11(21): -1 1 0 0 1 0 0 0 -1 0 0 6 symmetry #12(23): 1 0 0 1 -1 0 0 0 -1 0 0 10 NOTE that there are 24 laue symmetry operators for this space group. Those for F+ are odd-numbered as shown in parentheses above, those for F- are even numbered and derived by multiplying -1 to the odd-numbered matrices. The symmetry pairing for different data collection geometries and the isym card in output files refer to these laue symmetry numbers. Resolution limits: 15.00 to 2.80A Number of wavelengths: 4 Groups included: 1 2 **********F2ANO********** Centric Zone 1 Reflections of Type 0kl Centric Zone 2 Reflections of Type h0l Centric Zone 3 Reflections of Type hk0 Centric Zone 4 Reflections of Type hhl Centric Zone 5 Reflections of Type h -hl Centric Zone 6 Reflections of Type -h 2h l Centric Zone 7 Reflections of Type 2h -h l Pairing case 1: batch limits 1 24 Pairs of codes corresponding to F/left and F/right for this case: 1 8 7 2 3 10 9 4 5 12 11 6 20 13 14 19 22 15 16 21 24 17 18 23 Pairing case 2: batch limits 25 62 Pairs of codes corresponding to F/left and F/right for this case: 14 1 2 13 3 16 15 4 18 5 6 17 7 20 19 8 22 9 10 21 11 24 23 12 *** F2ANO of wavelength # 1 *** A scale of 36.088 will be applied to the structure factor amplitudes Number of records read = 69188 Number of centric measurements = 8252 Number of acentric measurements = 60936 Number of reflections < min. resolution = 0 Number of reflections > max. resolution = 0 Number measurements rejected for I = 0 = 0 Number of reflection records output = 43203 Centric records with both + and - measurements = 2546 Centric records with only + measurement = 1456 Centric records with only - measurement = 1704 Acentric records with both + and - measurements = 23439 Acentric records with only + measurement = 7039 Acentric records with only - measurement = 7019 Distribution of reflections in reciprocal space: symmetry 1 2 3 4 5 6 7 8 nref 2664 0 2973 0 0 0 0 0 symmetry 9 10 11 12 13 14 15 16 nref 0 0 0 0 0 0 0 5324 symmetry 17 18 19 20 21 22 23 24 nref 0 0 0 0 0 5056 0 0 symmetry 1 2 3 4 5 6 7 8 nref 0 4259 3224 0 0 167 0 0 symmetry 9 10 11 12 13 14 15 16 nref 0 2117 3813 0 0 5702 4573 0 symmetry 17 18 19 20 21 22 23 24 nref 0 0 310 0 0 0 3021 0 2068 unique centric reflections output with redundancies: Number with 1 records = 454 Number with 2 records = 472 Number with 3 records = 482 Number with 4 records = 460 Number with 5 records = 181 Number with 6 records = 17 Number with 7 records = 1 Number with 8 records = 1 7821 unique acentric reflections output with redundancies: Number with 1 records = 250 Number with 2 records = 1586 Number with 3 records = 1003 Number with 4 records = 737 Number with 5 records = 870 Number with 6 records = 1178 Number with 7 records = 1185 Number with 8 records = 771 Number with 9 records = 179 Number with 10 records = 56 Number with 11 records = 6 Anomalous ratios = rms(del F) / rms F (redundant pairs not merged): Centric = .051 Acentric = .069 *** F2ANO of wavelength # 2 *** A scale of 30.038 will be applied to the structure factor amplitudes Number of records read = 68238 Number of centric measurements = 8214 Number of acentric measurements = 60024 Number of reflections < min. resolution = 0 Number of reflections > max. resolution = 0 Number measurements rejected for I = 0 = 0 Number of reflection records output = 42211 Centric records with both + and - measurements = 2613 Centric records with only + measurement = 1360 Centric records with only - measurement = 1628 Acentric records with both + and - measurements = 23414 Acentric records with only + measurement = 6544 Acentric records with only - measurement = 6652 Distribution of reflections in reciprocal space: symmetry 1 2 3 4 5 6 7 8 nref 2982 0 2965 0 0 0 0 0 symmetry 9 10 11 12 13 14 15 16 nref 0 0 0 0 0 0 0 5289 symmetry 17 18 19 20 21 22 23 24 nref 0 0 0 0 0 5385 0 0 symmetry 1 2 3 4 5 6 7 8 nref 0 3586 3171 0 0 164 0 0 symmetry 9 10 11 12 13 14 15 16 nref 0 2049 3878 0 0 5747 4423 0 symmetry 17 18 19 20 21 22 23 24 nref 0 0 307 0 0 0 2265 0 2071 unique centric reflections output with redundancies: Number with 1 records = 466 Number with 2 records = 501 Number with 3 records = 477 Number with 4 records = 452 Number with 5 records = 158 Number with 6 records = 15 Number with 7 records = 2 7807 unique acentric reflections output with redundancies: Number with 1 records = 177 Number with 2 records = 1648 Number with 3 records = 1025 Number with 4 records = 875 Number with 5 records = 916 Number with 6 records = 1243 Number with 7 records = 1112 Number with 8 records = 624 Number with 9 records = 127 Number with 10 records = 55 Number with 11 records = 5 Anomalous ratios = rms(del F) / rms F (redundant pairs not merged): Centric = .057 Acentric = .082 *** F2ANO of wavelength # 3 *** A scale of 30.867 will be applied to the structure factor amplitudes Number of records read = 71827 Number of centric measurements = 8627 Number of acentric measurements = 63200 Number of reflections < min. resolution = 0 Number of reflections > max. resolution = 0 Number measurements rejected for I = 0 = 0 Number of reflection records output = 44352 Centric records with both + and - measurements = 2760 Centric records with only + measurement = 1397 Centric records with only - measurement = 1710 Acentric records with both + and - measurements = 24715 Acentric records with only + measurement = 6780 Acentric records with only - measurement = 6990 Distribution of reflections in reciprocal space: symmetry 1 2 3 4 5 6 7 8 nref 3322 0 3246 0 0 0 0 0 symmetry 9 10 11 12 13 14 15 16 nref 0 0 0 0 0 0 0 5734 symmetry 17 18 19 20 21 22 23 24 nref 0 0 0 0 0 5883 0 0 symmetry 1 2 3 4 5 6 7 8 nref 0 3606 3335 0 0 171 0 0 symmetry 9 10 11 12 13 14 15 16 nref 0 2252 3890 0 0 5845 4480 0 symmetry 17 18 19 20 21 22 23 24 nref 0 0 322 0 0 0 2266 0 2077 unique centric reflections output with redundancies: Number with 1 records = 439 Number with 2 records = 468 Number with 3 records = 466 Number with 4 records = 468 Number with 5 records = 200 Number with 6 records = 31 Number with 7 records = 4 Number with 8 records = 1 7809 unique acentric reflections output with redundancies: Number with 1 records = 169 Number with 2 records = 1370 Number with 3 records = 1095 Number with 4 records = 874 Number with 5 records = 874 Number with 6 records = 1142 Number with 7 records = 1155 Number with 8 records = 803 Number with 9 records = 224 Number with 10 records = 87 Number with 11 records = 14 Number with 12 records = 2 Anomalous ratios = rms(del F) / rms F (redundant pairs not merged): Centric = .058 Acentric = .094 *** F2ANO of wavelength # 4 *** A scale of 34.323 will be applied to the structure factor amplitudes Number of records read = 67923 Number of centric measurements = 8142 Number of acentric measurements = 59781 Number of reflections < min. resolution = 0 Number of reflections > max. resolution = 0 Number measurements rejected for I = 0 = 0 Number of reflection records output = 42126 Centric records with both + and - measurements = 2545 Centric records with only + measurement = 1369 Centric records with only - measurement = 1683 Acentric records with both + and - measurements = 23252 Acentric records with only + measurement = 6670 Acentric records with only - measurement = 6607 Distribution of reflections in reciprocal space: symmetry 1 2 3 4 5 6 7 8 nref 2953 0 2932 0 0 0 0 0 symmetry 9 10 11 12 13 14 15 16 nref 0 0 0 0 0 0 0 5308 symmetry 17 18 19 20 21 22 23 24 nref 0 0 0 0 0 5393 0 0 symmetry 1 2 3 4 5 6 7 8 nref 0 3570 3217 0 0 156 0 0 symmetry 9 10 11 12 13 14 15 16 nref 0 2051 3865 0 0 5765 4351 0 symmetry 17 18 19 20 21 22 23 24 nref 0 0 293 0 0 0 2272 0 2080 unique centric reflections output with redundancies: Number with 1 records = 477 Number with 2 records = 494 Number with 3 records = 498 Number with 4 records = 439 Number with 5 records = 152 Number with 6 records = 18 Number with 7 records = 2 7815 unique acentric reflections output with redundancies: Number with 1 records = 230 Number with 2 records = 1624 Number with 3 records = 1031 Number with 4 records = 852 Number with 5 records = 922 Number with 6 records = 1242 Number with 7 records = 1086 Number with 8 records = 634 Number with 9 records = 133 Number with 10 records = 54 Number with 11 records = 7 Anomalous ratios = rms(del F) / rms F (redundant pairs not merged): Centric = .060 Acentric = .086 Calculate rmsdel NREF RMSDEL RMSSIG acentrics 21063 103.925 114.820 centrics 2271 88.018 109.117 23236 reflections were included after rejecting 98 reflections as outliers with a signal greater than 4.0*rmsdel NREF RMSDEL RMSSIG acentrics 20976 95.578 114.576 centrics 2260 80.551 109.082 **********ANOSCL********** Orthogonalization matrix for lattice vectors with l along z, k*l along x: .01167 .00000 .00000 .00674 .01347 .00000 .00000 .00000 .00561 Number of local scaling groups = 4 fcut = 3.0 anocut = 4.0 rmsdel = 95.6 delmax (anocut*rmsdel) = 382.3 Reflection rejected if F < 3.0 * sigma(F) or if deltaF > 382.3 Pairs with |F+ - F-|/ > 10.00 will not be included in statistics *** ANOSCL of wavelength # 1 *** * Local scaling group 1 * Groups included: 1 Symmetry numbers included: all Resmin = 30.00 Resmax = 3.50 A Centric and acentric reflections will be used for scale determination 5765 REFLECTIONS IN THIS SCALING GROUP AXIS SCALE SIGMA XX .9789 .0244 XY .0044 .0156 XZ .0676 .0151 YY .9961 .0023 YZ -.0278 .0051 ZZ .9953 .0028 * Local scaling group 2 * Groups included: 1 Symmetry numbers included: all Resmin = 3.50 Resmax = 2.80 A Centric and acentric reflections will be used for scale determination 3698 REFLECTIONS IN THIS SCALING GROUP AXIS SCALE SIGMA XX 1.0581 .0612 XY -.0643 .0398 XZ .1807 .0441 YY 1.0015 .0060 YZ -.0822 .0148 ZZ 1.0150 .0087 * Local scaling group 3 * Groups included: 2 Symmetry numbers included: all Resmin = 30.00 Resmax = 3.50 A Centric and acentric reflections will be used for scale determination 7998 REFLECTIONS IN THIS SCALING GROUP AXIS SCALE SIGMA XX .9969 .0031 XY -.0008 .0054 XZ .0016 .0045 YY 1.0185 .0030 YZ -.0447 .0043 ZZ 1.0040 .0014 * Local scaling group 4 * Groups included: 2 Symmetry numbers included: all Resmin = 3.50 Resmax = 2.80 A Centric and acentric reflections will be used for scale determination 5751 REFLECTIONS IN THIS SCALING GROUP AXIS SCALE SIGMA XX .9990 .0073 XY .0266 .0129 XZ -.0015 .0087 YY 1.0089 .0079 YZ -.0529 .0097 ZZ .9979 .0026 Number of reflections input = 43203 Number of centric reflections with both measurements = 2546 Number of acentric reflections with both measurements = 23439 ( The previous 2 numbers exclude 0 pairs with |F+ - F-|/ > 4.00 ) Number of reflections scaled and output = 43203 Number of reflections with scales < .900 or scales > 1.100 : 0 Maximum scale applied : 1.0311 Minimum scale applied : .9549 R ( centric) : .0417 ( 2546 ) R (acentric) : .0553 ( 23439 ) *** ANOSCL of wavelength # 2 *** * Local scaling group 1 * Groups included: 1 Symmetry numbers included: all Resmin = 30.00 Resmax = 3.50 A Centric and acentric reflections will be used for scale determination 6410 REFLECTIONS IN THIS SCALING GROUP AXIS SCALE SIGMA XX .9414 .0256 XY .0155 .0154 XZ .1002 .0153 YY .9928 .0021 YZ -.0683 .0048 ZZ .9877 .0030 * Local scaling group 2 * Groups included: 1 Symmetry numbers included: all Resmin = 3.50 Resmax = 2.80 A Centric and acentric reflections will be used for scale determination 4048 REFLECTIONS IN THIS SCALING GROUP AXIS SCALE SIGMA XX .9409 .0540 XY .0067 .0332 XZ .2028 .0389 YY .9981 .0047 YZ -.1245 .0123 ZZ 1.0019 .0079 * Local scaling group 3 * Groups included: 2 Symmetry numbers included: all Resmin = 30.00 Resmax = 3.50 A Centric and acentric reflections will be used for scale determination 7530 REFLECTIONS IN THIS SCALING GROUP AXIS SCALE SIGMA XX .9713 .0044 XY .0463 .0084 XZ -.0235 .0061 YY .9934 .0048 YZ -.0036 .0060 ZZ .9959 .0017 * Local scaling group 4 * Groups included: 2 Symmetry numbers included: all Resmin = 3.50 Resmax = 2.80 A Centric and acentric reflections will be used for scale determination 5464 REFLECTIONS IN THIS SCALING GROUP AXIS SCALE SIGMA XX .9820 .0071 XY .0367 .0158 XZ -.0153 .0098 YY .9982 .0108 YZ -.0299 .0117 ZZ .9903 .0030 Number of reflections input = 42211 Number of centric reflections with both measurements = 2613 Number of acentric reflections with both measurements = 23414 ( The previous 2 numbers exclude 0 pairs with |F+ - F-|/ > 4.00 ) Number of reflections scaled and output = 42211 Number of reflections with scales < .900 or scales > 1.100 : 0 Maximum scale applied : 1.0403 Minimum scale applied : .9120 R ( centric) : .0486 ( 2613 ) R (acentric) : .0717 ( 23414 ) *** ANOSCL of wavelength # 3 *** * Local scaling group 1 * Groups included: 1 Symmetry numbers included: all Resmin = 30.00 Resmax = 3.50 A Centric and acentric reflections will be used for scale determination 6952 REFLECTIONS IN THIS SCALING GROUP AXIS SCALE SIGMA XX 1.0410 .0253 XY -.0430 .0153 XZ .1307 .0147 YY .9922 .0021 YZ -.0729 .0046 ZZ .9853 .0027 * Local scaling group 2 * Groups included: 1 Symmetry numbers included: all Resmin = 3.50 Resmax = 2.80 A Centric and acentric reflections will be used for scale determination 4363 REFLECTIONS IN THIS SCALING GROUP AXIS SCALE SIGMA XX .9379 .0543 XY .0144 .0337 XZ .1954 .0374 YY .9891 .0048 YZ -.1213 .0119 ZZ 1.0070 .0073 * Local scaling group 3 * Groups included: 2 Symmetry numbers included: all Resmin = 30.00 Resmax = 3.50 A Centric and acentric reflections will be used for scale determination 7598 REFLECTIONS IN THIS SCALING GROUP AXIS SCALE SIGMA XX .9764 .0044 XY .0497 .0084 XZ -.0141 .0062 YY .9958 .0047 YZ -.0183 .0060 ZZ .9963 .0017 * Local scaling group 4 * Groups included: 2 Symmetry numbers included: all Resmin = 3.50 Resmax = 2.80 A Centric and acentric reflections will be used for scale determination 5480 REFLECTIONS IN THIS SCALING GROUP AXIS SCALE SIGMA XX .9726 .0073 XY .0501 .0161 XZ -.0189 .0100 YY 1.0092 .0110 YZ -.0461 .0118 ZZ .9965 .0030 Number of reflections input = 44352 Number of centric reflections with both measurements = 2760 Number of acentric reflections with both measurements = 24715 ( The previous 2 numbers exclude 0 pairs with |F+ - F-|/ > 4.00 ) Number of reflections scaled and output = 44352 Number of reflections with scales < .900 or scales > 1.100 : 0 Maximum scale applied : 1.0377 Minimum scale applied : .9119 R ( centric) : .0494 ( 2760 ) R (acentric) : .0829 ( 24715 ) *** ANOSCL of wavelength # 4 *** * Local scaling group 1 * Groups included: 1 Symmetry numbers included: all Resmin = 30.00 Resmax = 3.50 A Centric and acentric reflections will be used for scale determination 6363 REFLECTIONS IN THIS SCALING GROUP AXIS SCALE SIGMA XX .9816 .0261 XY -.0150 .0158 XZ .0940 .0155 YY .9951 .0022 YZ -.0658 .0049 ZZ .9886 .0030 * Local scaling group 2 * Groups included: 1 Symmetry numbers included: all Resmin = 3.50 Resmax = 2.80 A Centric and acentric reflections will be used for scale determination 3916 REFLECTIONS IN THIS SCALING GROUP AXIS SCALE SIGMA XX .8983 .0572 XY .0285 .0359 XZ .1397 .0406 YY .9879 .0051 YZ -.0923 .0131 ZZ .9998 .0082 * Local scaling group 3 * Groups included: 2 Symmetry numbers included: all Resmin = 30.00 Resmax = 3.50 A Centric and acentric reflections will be used for scale determination 7520 REFLECTIONS IN THIS SCALING GROUP AXIS SCALE SIGMA XX .9981 .0044 XY .0290 .0085 XZ .0015 .0062 YY 1.0004 .0048 YZ -.0350 .0061 ZZ 1.0022 .0018 * Local scaling group 4 * Groups included: 2 Symmetry numbers included: all Resmin = 3.50 Resmax = 2.80 A Centric and acentric reflections will be used for scale determination 5286 REFLECTIONS IN THIS SCALING GROUP AXIS SCALE SIGMA XX .9839 .0074 XY .0369 .0161 XZ -.0139 .0101 YY 1.0080 .0110 YZ -.0481 .0120 ZZ .9951 .0031 Number of reflections input = 42126 Number of centric reflections with both measurements = 2545 Number of acentric reflections with both measurements = 23252 ( The previous 2 numbers exclude 0 pairs with |F+ - F-|/ > 4.00 ) Number of reflections scaled and output = 42126 Number of reflections with scales < .900 or scales > 1.100 : 0 Maximum scale applied : 1.0312 Minimum scale applied : .9262 R ( centric) : .0499 ( 2545 ) R (acentric) : .0724 ( 23252 ) **********WVLSCL********** 43203 Reflections at lambda 1, rms F = 1810.38 16017 reflections from group 1 27186 reflections from group 2 42211 Reflections at lambda 2, rms F = 1804.16 16621 reflections from group 1 25590 reflections from group 2 44352 Reflections at lambda 3, rms F = 1796.44 18185 reflections from group 1 26167 reflections from group 2 42126 Reflections at lambda 4, rms F = 1788.70 16586 reflections from group 1 25540 reflections from group 2 Linear scale factors for 4 wavelengths: .2055 .2062 .2071 .2080 Dispersive differences for all data with F > 3.0 * sigma, and deltaF < 382.3: Overall rms delta F = 21.18 rms delta F values between wavelength pairs: Between wavelengths 2 and 1, rms delta F = 22.34 for 34444 reflections. Between wavelengths 3 and 1, rms delta F = 21.19 for 34650 reflections. Between wavelengths 3 and 2, rms delta F = 18.00 for 36800 reflections. Between wavelengths 4 and 1, rms delta F = 21.15 for 32664 reflections. Between wavelengths 4 and 2, rms delta F = 23.70 for 34773 reflections. Between wavelengths 4 and 3, rms delta F = 20.45 for 35338 reflections. Lambda rms delta F+/- # pairs IANO all data 1 18.00 2271 0 1 20.99 21063 1 2 19.97 2310 0 2 27.01 21330 1 3 20.05 2469 0 3 31.67 22364 1 4 19.99 2261 0 4 27.58 21026 1 Rsym for data with F > 0 Lambda # observations Rsym 1 2738 .030 2 2509 .031 3 6028 .031 4 2665 .035 Histogram of redundancies # observations of F+ # observations of F- Lambda 0 1 2 3 4 0 1 2 3 4 1 14434 32986 741 4 0 14079 33464 622 0 0 2 14922 32556 686 1 0 14425 33173 567 0 0 3 14086 32524 1537 18 0 13440 33275 1450 0 0 4 15052 32393 717 3 0 14689 32865 611 0 0 * Local scaling group 1 * Group numbers in this local scaling group : 1 2 Resmin = 30.0000 Resmax = 3.5000 Rmsinp = 382.3# Cycles = 2 Anisotropic scaling of wavelength 1 20421 reflections in this scaling group Anisotropic scaling of wavelength 2 21745 reflections in this scaling group Anisotropic scaling of wavelength 3 22322 reflections in this scaling group Anisotropic scaling of wavelength 4 21087 reflections in this scaling group - - - Scale Factors - - - lambda XX XY XZ YY YZ ZZ 1 .998 .012 -.014 1.001 .008 .999 2 .997 -.008 .007 .999 -.004 .999 3 .999 -.007 .007 .997 -.004 .995 4 .998 .000 .004 .992 -.002 .995 Overall rms delta F = 18.59 rms delta F values between wavelength pairs: Between wavelengths 1 and 2, rms delta F = 20.33 for 19845 reflections. Between wavelengths 1 and 3, rms delta F = 17.50 for 20059 reflections. Between wavelengths 1 and 4, rms delta F = 15.79 for 19031 reflections. Between wavelengths 2 and 3, rms delta F = 15.12 for 21384 reflections. Between wavelengths 2 and 4, rms delta F = 23.29 for 20349 reflections. Between wavelengths 3 and 4, rms delta F = 18.29 for 20760 reflections. Lambda rms delta F+/- # pairs IANO all data 1 13.71 1636 0 22741 1 15.17 12143 1 2 16.44 1704 0 22397 2 25.43 12312 1 3 16.86 1828 0 23684 3 31.95 13001 1 4 16.27 1670 0 22411 4 24.10 12269 1 Anomalous Diffraction Ratios 1 2 3 4 1 .033 .044 .038 .034 ( .027) 2 .055 .033 .050 ( .032) 3 .069 .039 ( .033) 4 .052 ( .032) Rsym for the observations used in computing diffraction ratios Lambda Rsym # obs. avg redundancy 1 .018 1601 2.37 2 .019 1445 2.31 3 .018 3554 2.38 4 .019 1453 2.27 * Local scaling group 2 * Group numbers in this local scaling group : 1 2 Resmin = 3.5000 Resmax = 2.8000 Rmsinp = 382.3# Cycles = 2 Anisotropic scaling of wavelength 1 15758 reflections in this scaling group Anisotropic scaling of wavelength 2 16657 reflections in this scaling group Anisotropic scaling of wavelength 3 16845 reflections in this scaling group Anisotropic scaling of wavelength 4 15671 reflections in this scaling group - - - Scale Factors - - - lambda XX XY XZ YY YZ ZZ 1 .995 .005 -.006 .992 .007 .991 2 .979 .002 .002 .982 .001 .991 3 .980 .004 .001 .984 -.001 .994 4 .996 -.002 .004 .991 -.001 1.000 Overall rms delta F = 21.79 rms delta F values between wavelength pairs: Between wavelengths 1 and 2, rms delta F = 21.35 for 14599 reflections. Between wavelengths 1 and 3, rms delta F = 21.49 for 14591 reflections. Between wavelengths 1 and 4, rms delta F = 22.15 for 13633 reflections. Between wavelengths 2 and 3, rms delta F = 20.93 for 15416 reflections. Between wavelengths 2 and 4, rms delta F = 22.70 for 14424 reflections. Between wavelengths 3 and 4, rms delta F = 22.18 for 14578 reflections. Lambda rms delta F+/- # pairs IANO all data 1 19.82 613 0 20462 1 21.55 8714 1 2 22.77 587 0 19814 2 26.51 8979 1 3 23.59 630 0 20668 3 28.17 9328 1 4 24.11 576 0 19715 4 27.84 8706 1 Anomalous Diffraction Ratios 1 2 3 4 1 .087 .089 .089 .092 ( .070) 2 .107 .087 .094 ( .080) 3 .113 .091 ( .083) 4 .111 ( .084) Rsym for the observations used in computing diffraction ratios Lambda Rsym # obs. avg redundancy 1 .061 1137 2.31 2 .063 1064 2.28 3 .068 2474 2.31 4 .070 1212 2.30 51607 Reflections are folded back into assymetric unit and sorted. **********MADLSQ********** Fobs rejected from MAD fitting if |F - | > 10.00*sigF Output will be |Ft|, delphi = phit - phia Normal scattering coefficients: 17.000601 2.409800 5.819600 .272600 3.973100 15.237200 4.354300 43.816299 2.840900 Anomalous scattering data: Wavelength f' f'' Scale factor 1 -4.100 .510 1.000 2 -10.000 4.000 .987 3 -8.500 5.500 .991 4 -3.200 3.700 1.003 4 iterations of local variable determination each followed by 2 cycles of scale/scattering refinement Reflections will be checked against cutoff criteria for scattering factor refinement for the first 4 iterations. Reflection rejected for scale/scattering factor refinement if: Fz < 2.00 * sig(Fz) or Fz > ******* Fa < 1.00 * sig(Fa) or Fa > ******* sig(delPhi) > 50.00 Q = sqrt(sum(Fo-Fc)**2 / Nobs.) > 20.00 resmin > 2.8000 resmax < 15.0000 There are 12 parameters for scale/scattering factor refinement. Parameter order is k, f', f'', repeated for each wavelength. List of parameters to be fixed (0 = fix, 1 = free) : 0 0 0 0 1 1 0 1 1 0 1 1 - - - - MADLSQ fitting cycle 1 - - - - No. reflection sets within resolution limits = 51607 No. acentric reflection sets accepted = 33244 No. centric reflection sets accepted = 5332 No. reflection sets with no or rejected fit = 13031 No. measurements with |F - | > Fcut*sigF = 1002 avg. F = 303.1 avg. Fz = 317.5 avg. Fa = 176.8 avg. Q = < sqrt(sum(Fo-Fc)**2/Nobs.) > = 10.1 rms Fa = 339.4 rms Fz = 379.9 Acentric reflections: avg. Fz avg. Fa avg. DP avg. Sz avg. Sa avg. SP 314.4 183.3 -.8 14.0 59.9 31.6 Centric reflections: avg. Fz avg. Fa avg. DP avg. Sz avg. Sa avg. SP 336.8 136.4 65.8 15.1 66.0 .0 26727 reflection sets passed to scattering factor refinement - - - - Scale and scattering factor refinement - - - - cycle 2 of overall iteration 1 Shifts: wavelength scale f' f'' 1 .0000 .0000 .0000 2 .0000 .0043 .0047 3 .0000 .0136 -.0044 4 .0000 -.0006 .0001 New values: wavelength scale f' f'' 1 1.0000 -4.1000 .5100 2 .9870 -10.0893 3.9299 3 .9910 -8.2197 5.5995 4 1.0030 -3.1939 3.6304 Goodness-of-Fit = sqrt(sum(Yo - Yc)**2 / d.o.f.) = 6029.304 Reflection Sets Accepted = 26727 Total Selected Observations = 174779 - - - - MADLSQ fitting cycle 2 - - - - No. reflection sets within resolution limits = 51607 No. acentric reflection sets accepted = 33245 No. centric reflection sets accepted = 5340 No. reflection sets with no or rejected fit = 13022 No. measurements with |F - | > Fcut*sigF = 1002 avg. F = 303.0 avg. Fz = 316.3 avg. Fa = 168.7 avg. Q = < sqrt(sum(Fo-Fc)**2/Nobs.) > = 10.1 rms Fa = 309.7 rms Fz = 378.5 Acentric reflections: avg. Fz avg. Fa avg. DP avg. Sz avg. Sa avg. SP 313.1 174.2 -.8 13.9 60.6 31.8 Centric reflections: avg. Fz avg. Fa avg. DP avg. Sz avg. Sa avg. SP 336.2 134.5 66.1 15.1 66.3 .0 Distribution of Fa values: FA -1018 -849 -679 -509 -339 -170 0 NREF 6 5 4 17 24 59 47 FA 170 339 509 679 849 1018 1188 1358 NREF 29332 5379 1135 1026 602 279 160 126 384 Suggested famax between 619.34 and 929.01 26652 reflection sets passed to scattering factor refinement - - - - Scale and scattering factor refinement - - - - cycle 2 of overall iteration 2 Shifts: wavelength scale f' f'' 1 .0000 .0000 .0000 2 .0000 .0008 .0001 3 .0000 .0055 -.0018 4 .0000 -.0001 .0002 New values: wavelength scale f' f'' 1 1.0000 -4.1000 .5100 2 .9870 -10.1368 3.9361 3 .9910 -8.0423 5.6279 4 1.0030 -3.1938 3.6066 Goodness-of-Fit = sqrt(sum(Yo - Yc)**2 / d.o.f.) = 6015.638 Reflection Sets Accepted = 26652 Total Selected Observations = 174439 - - - - MADLSQ fitting cycle 3 - - - - No. reflection sets within resolution limits = 51607 No. acentric reflection sets accepted = 33245 No. centric reflection sets accepted = 5338 No. reflection sets with no or rejected fit = 13024 No. measurements with |F - | > Fcut*sigF = 1002 avg. F = 303.0 avg. Fz = 315.8 avg. Fa = 165.3 avg. Q = < sqrt(sum(Fo-Fc)**2/Nobs.) > = 10.1 rms Fa = 293.5 rms Fz = 377.9 Acentric reflections: avg. Fz avg. Fa avg. DP avg. Sz avg. Sa avg. SP 312.5 169.4 -.8 13.9 60.6 31.9 Centric reflections: avg. Fz avg. Fa avg. DP avg. Sz avg. Sa avg. SP 336.5 139.3 66.1 15.1 66.9 .0 Distribution of Fa values: FA -929 -774 -619 -465 -310 -155 0 NREF 7 5 5 18 27 69 29 FA 155 310 465 619 774 929 1084 1239 NREF 27849 6664 1106 989 723 344 196 144 408 Suggested famax between 586.95 and 880.42 26625 reflection sets passed to scattering factor refinement - - - - Scale and scattering factor refinement - - - - cycle 2 of overall iteration 3 Shifts: wavelength scale f' f'' 1 .0000 .0000 .0000 2 .0000 .0002 -.0002 3 .0000 .0017 -.0007 4 .0000 -.0002 .0002 New values: wavelength scale f' f'' 1 1.0000 -4.1000 .5100 2 .9870 -10.1653 3.9580 3 .9910 -7.9385 5.6306 4 1.0030 -3.1880 3.5877 Goodness-of-Fit = sqrt(sum(Yo - Yc)**2 / d.o.f.) = 6009.010 Reflection Sets Accepted = 26625 Total Selected Observations = 174347 - - - - MADLSQ fitting cycle 4 - - - - No. reflection sets within resolution limits = 51607 No. acentric reflection sets accepted = 33247 No. centric reflection sets accepted = 5335 No. reflection sets with no or rejected fit = 13025 No. measurements with |F - | > Fcut*sigF = 1002 avg. F = 303.0 avg. Fz = 315.5 avg. Fa = 162.9 avg. Q = < sqrt(sum(Fo-Fc)**2/Nobs.) > = 10.1 rms Fa = 280.9 rms Fz = 377.6 Acentric reflections: avg. Fz avg. Fa avg. DP avg. Sz avg. Sa avg. SP 312.2 166.7 -.9 13.9 60.4 31.9 Centric reflections: avg. Fz avg. Fa avg. DP avg. Sz avg. Sa avg. SP 336.6 138.9 66.3 14.9 65.3 .0 Distribution of Fa values: FA -880 -734 -587 -440 -293 -147 0 NREF 7 2 6 12 27 53 37 FA 147 293 440 587 734 880 1027 1174 NREF 26917 7402 1196 964 783 407 227 137 405 Suggested famax between 561.78 and 842.68 26629 reflection sets passed to scattering factor refinement - - - - Scale and scattering factor refinement - - - - cycle 2 of overall iteration 4 Shifts: wavelength scale f' f'' 1 .0000 .0000 .0000 2 .0000 .0001 -.0003 3 .0000 .0007 -.0003 4 .0000 -.0002 .0003 New values: wavelength scale f' f'' 1 1.0000 -4.1000 .5100 2 .9870 -10.1841 3.9891 3 .9910 -7.8771 5.6129 4 1.0030 -3.1793 3.5707 Goodness-of-Fit = sqrt(sum(Yo - Yc)**2 / d.o.f.) = 6000.540 Reflection Sets Accepted = 26629 Total Selected Observations = 174365 - - - - Final MADLSQ fitting cycle - - - - No. reflection sets within resolution limits = 51607 No. acentric reflection sets accepted = 33248 No. centric reflection sets accepted = 5340 No. reflection sets with no or rejected fit = 13019 No. measurements with |F - | > Fcut*sigF = 1002 avg. F = 303.0 avg. Fz = 315.4 avg. Fa = 162.7 avg. Q = < sqrt(sum(Fo-Fc)**2/Nobs.) > = 10.1 rms Fa = 282.1 rms Fz = 377.4 Acentric reflections: avg. Fz avg. Fa avg. DP avg. Sz avg. Sa avg. SP 312.0 166.6 -.8 13.8 60.3 31.9 Centric reflections: avg. Fz avg. Fa avg. DP avg. Sz avg. Sa avg. SP 336.2 138.6 66.3 15.0 66.3 .0 Distribution of Fa values: FA -843 -702 -562 -421 -281 -140 0 NREF 11 4 6 17 29 58 34 FA 140 281 421 562 702 843 983 1124 NREF 26025 8098 1264 947 787 476 242 153 437 Suggested famax between 564.29 and 846.44 **********MERGIT********** famax ACOF BFAC zcut acut pcut qmax: ******** 500.000 20.000 2.000 1.000 50.000 20.000 Number of shells: 5 15.0 .03333 4.7 .10533 3.8 .13200 3.3 .15083 3.0 .16586 2.8 .17857 Maximum cut for FA: 488.999 Minimum cut for FA: 264.272 Total reflections read in : 51607 Unphased by MADLSQ : 13019 25.2% FA = 0, FA > input max : 159 .3% SPHI .GT. PHICUT : 7227 14.0% QUART .GT. qmax : 2297 4.5% FA > ACOF*exp(-BFAC*s**2) : 2753 5.3% FZ .le. zcut*SFZ : 117 .2% FA .le. acut*SFA : 1966 3.8% Total "good" measurements : 24069 46.6% Reflections in group : 1 19654 Reflections in group : 2 31953 h k l STOL IANO ornt au BAD FZ SZ FA SA PHIDEL SPHI Qhard -15 30 0 .175 2 121.9 121.9 .0 .0 .0 90.0 0 25 18 .176 0 147.9 17.3 467.0 86.1 .0 22.7 Resolution: 15.00 4.75 Unique reflections written out in the shell 2130 There are 13888 pairs of "good" reflections R(FZ) = .032 R(FA) = .306 delta DELPHI = 25.31 average SPHI = 13.20 Average FZ for all unique ref's: 421.52 Average FA for all unique ref's: 133.38 Resolution: 4.75 3.79 Unique reflections written out in the shell 2009 There are 11281 pairs of "good" reflections R(FZ) = .036 R(FA) = .405 delta DELPHI = 38.31 average SPHI = 17.48 Average FZ for all unique ref's: 413.67 Average FA for all unique ref's: 106.91 Resolution: 3.79 3.31 Unique reflections written out in the shell 1972 There are 6964 pairs of "good" reflections R(FZ) = .052 R(FA) = .478 delta DELPHI = 53.37 average SPHI = 21.06 Average FZ for all unique ref's: 278.88 Average FA for all unique ref's: 140.83 Resolution: 3.31 3.01 Unique reflections written out in the shell 1962 There are 4119 pairs of "good" reflections R(FZ) = .078 R(FA) = .494 delta DELPHI = 69.02 average SPHI = 23.70 Average FZ for all unique ref's: 198.63 Average FA for all unique ref's: 166.72 Resolution: 3.01 2.80 Unique reflections written out in the shell 1944 There are 2346 pairs of "good" reflections R(FZ) = .102 R(FA) = .490 delta DELPHI = 73.64 average SPHI = 24.08 Average FZ for all unique ref's: 150.47 Average FA for all unique ref's: 199.31 Summary of data in all shells Statistics on multiple "good" measurements: For 10017 total unique reflections, there are 38598 pairs of "good" redundant measurements R(FZ) = .042 R(FA) = .387 delta DELPHI = 41.78 average SPHI = 17.65 Delta(DELPHI) > 90 for 2101 unique reflections Unique reflections written : 10017 Total "good" reflections : 8012 80.0% Having a "worst" problem of No phasing by MADLSQ : 296 3.0% FA = 0, FA > input max : 2 .0% SPHI .GT. PHICUT : 265 2.6% QUART .GT. qmax : 404 4.0% FA > ACOF*exp(-BFAC*s**2) : 615 6.1% FZ .le. zcut*SFZ : 47 .5% FA .le. acut*SFA : 376 3.8% Average FZ for all unique ref's: 295.60 Average FA for all unique ref's: 148.86 The output contains h,k,l,rejection code,s, ft,sigft,fa,sigfa,delphi,sigdelphi for all reflections. The xplor output contains h,k,l,fa,sigfa for not rejected reflections.