PARSER> symmetry p6522 PARSER> number_w 4 PARSER> resol 15 4.00 PARSER> cell 85.7 85.7 178.1 90 90 120. PARSER> aslsq PARSER> infile aslsq /ocean/wu/madmrg.dat PARSER> outfile aslsq se.dat PARSER> scat 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163 2.8409 PARSER> cycles 20 PARSER> famax 400 PARSER> refine scale b PARSER> atom -0.51130 -0.07200 -0.32340 31.8 1.00000 1 PARSER> atom -0.38250 -0.14120 -0.78190 20.20000 1.00000 1 PARSER> atom 0.00070 -0.44340 -0.07960 53.00000 1.00000 1 PARSER> difference_fourier 3.0 20 PARSER> fcscale 1.0 PARSER> stop 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 4.00A Number of wavelengths: 4 Groups included: **********ASLSQ********** Scattering factor: 17.0006 2.4098 5.8196 .2726 3.9731 15.2372 4.3543 43.8163 2.8409 20 cycles of refinement will be carried out Refine position scale Refine scale andKM( alternatively No special weighting will be applied A scale of 1.00000 will be applied to calculated FA fa sigma cut famax phicut 1.0 400.0 50.0 Statistics will be compiled in 5 shells: dmin in each shell 6.68 5.38 4.72 4.30 4.00 3185 STRUCTURE FACTOR OBSERVATIONS ********** CYCLE 1 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1196131E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 147356. 392190. .376 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3458.513 7910.099 .437 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 46.27 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 55.48 .349 .349 5.38 662 16.45 1.00 43.58 .353 .351 4.72 643 17.18 1.00 40.97 .356 .352 4.30 608 18.56 1.00 44.18 .405 .363 4.00 590 21.12 1.00 46.54 .446 .376 MODELED DELTA = ( 10.0) + ( 20.0)*(S-1/6) FITTED = ( 35.3) + ( -153.2)*(S-1/6) Shifts fcscale= -.12129 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 -.0004 -.0001 .00 .00 .00 .00 .00 .00 .00 -.0003 .0000 -.0002 .00 .00 .00 .00 .00 .00 .00 New Values fcscale= .87871 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 31.80 .00 .00 .00 .00 .00 1.00 -.3825 -.1416 -.7820 20.20 .00 .00 .00 .00 .00 1.00 .0004 -.4434 -.0798 53.00 .00 .00 .00 .00 .00 1.00 ********** CYCLE 2 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1095714E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 138809. 392190. .354 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3310.157 7910.099 .418 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.58 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 56.27 .354 .354 5.38 662 16.45 1.00 39.12 .317 .338 4.72 643 17.18 1.00 38.03 .330 .336 4.30 608 18.56 1.00 40.61 .373 .343 4.00 590 21.12 1.00 43.03 .412 .354 MODELED DELTA = ( 35.3) + ( -153.2)*(S-1/6) FITTED = ( 28.1) + ( -215.2)*(S-1/6) Shifts fcscale= .00000 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 2.90 .00 .00 .00 .00 .00 .00 -.0001 -.0002 -.0001 3.49 .00 .00 .00 .00 .00 .00 -.0002 .0000 .0000 -1.90 .00 .00 .00 .00 .00 .00 New Values fcscale= .87871 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 34.70 .00 .00 .00 .00 .00 1.00 -.3826 -.1419 -.7821 23.69 .00 .00 .00 .00 .00 1.00 .0002 -.4434 -.0798 51.10 .00 .00 .00 .00 .00 1.00 ********** CYCLE 3 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1091616E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 138329. 392190. .353 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3303.962 7910.099 .418 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.43 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 56.43 .355 .355 5.38 662 16.45 1.00 39.05 .316 .338 4.72 643 17.18 1.00 37.94 .329 .336 4.30 608 18.56 1.00 40.14 .368 .342 4.00 590 21.12 1.00 42.70 .409 .353 MODELED DELTA = ( 28.1) + ( -215.2)*(S-1/6) FITTED = ( 27.3) + ( -224.7)*(S-1/6) Shifts fcscale= .01522 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 -.0001 .0000 .00 .00 .00 .00 .00 .00 .00 -.0001 -.0001 .0000 .00 .00 .00 .00 .00 .00 .00 New Values fcscale= .89393 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 34.70 .00 .00 .00 .00 .00 1.00 -.3826 -.1419 -.7821 23.69 .00 .00 .00 .00 .00 1.00 .0001 -.4435 -.0798 51.10 .00 .00 .00 .00 .00 1.00 ********** CYCLE 4 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1089998E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 138485. 392190. .353 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3301.512 7910.099 .417 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.48 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 56.04 .352 .352 5.38 662 16.45 1.00 39.37 .319 .338 4.72 643 17.18 1.00 38.01 .330 .336 4.30 608 18.56 1.00 40.28 .370 .342 4.00 590 21.12 1.00 42.83 .410 .353 MODELED DELTA = ( 27.3) + ( -224.7)*(S-1/6) FITTED = ( 27.8) + ( -217.6)*(S-1/6) Shifts fcscale= .00000 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 2.10 .00 .00 .00 .00 .00 .00 .0000 .0000 -.0001 2.16 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .32 .00 .00 .00 .00 .00 .00 New Values fcscale= .89393 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 36.80 .00 .00 .00 .00 .00 1.00 -.3826 -.1419 -.7822 25.84 .00 .00 .00 .00 .00 1.00 .0001 -.4435 -.0798 51.42 .00 .00 .00 .00 .00 1.00 ********** CYCLE 5 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1088454E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 138165. 392190. .352 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3299.173 7910.099 .417 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.38 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 56.13 .353 .353 5.38 662 16.45 1.00 39.25 .318 .338 4.72 643 17.18 1.00 37.98 .330 .335 4.30 608 18.56 1.00 40.05 .368 .342 4.00 590 21.12 1.00 42.60 .408 .352 MODELED DELTA = ( 27.8) + ( -217.6)*(S-1/6) FITTED = ( 27.4) + ( -222.8)*(S-1/6) Shifts fcscale= .01250 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 New Values fcscale= .90643 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 36.80 .00 .00 .00 .00 .00 1.00 -.3826 -.1419 -.7822 25.84 .00 .00 .00 .00 .00 1.00 .0000 -.4435 -.0798 51.42 .00 .00 .00 .00 .00 1.00 ********** CYCLE 6 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1087421E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 138272. 392190. .353 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3297.607 7910.099 .417 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.41 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 55.84 .351 .351 5.38 662 16.45 1.00 39.48 .320 .338 4.72 643 17.18 1.00 38.01 .330 .335 4.30 608 18.56 1.00 40.17 .369 .342 4.00 590 21.12 1.00 42.69 .409 .353 MODELED DELTA = ( 27.4) + ( -222.8)*(S-1/6) FITTED = ( 27.8) + ( -217.4)*(S-1/6) Shifts fcscale= .00000 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 1.25 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 1.68 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 1.01 .00 .00 .00 .00 .00 .00 New Values fcscale= .90643 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 38.05 .00 .00 .00 .00 .00 1.00 -.3826 -.1420 -.7822 27.52 .00 .00 .00 .00 .00 1.00 .0000 -.4435 -.0798 52.42 .00 .00 .00 .00 .00 1.00 ********** CYCLE 7 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1086581E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 138045. 392190. .352 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3296.333 7910.099 .417 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.34 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 55.89 .351 .351 5.38 662 16.45 1.00 39.34 .319 .337 4.72 643 17.18 1.00 38.01 .330 .335 4.30 608 18.56 1.00 40.04 .367 .342 4.00 590 21.12 1.00 42.54 .408 .352 MODELED DELTA = ( 27.8) + ( -217.4)*(S-1/6) FITTED = ( 27.5) + ( -220.2)*(S-1/6) Shifts fcscale= .01019 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 New Values fcscale= .91661 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 38.05 .00 .00 .00 .00 .00 1.00 -.3826 -.1420 -.7822 27.52 .00 .00 .00 .00 .00 1.00 .0000 -.4435 -.0798 52.42 .00 .00 .00 .00 .00 1.00 ********** CYCLE 8 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1085941E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 138123. 392190. .352 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3295.362 7910.099 .417 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.37 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 55.70 .350 .350 5.38 662 16.45 1.00 39.53 .320 .337 4.72 643 17.18 1.00 38.03 .330 .335 4.30 608 18.56 1.00 40.10 .368 .342 4.00 590 21.12 1.00 42.61 .408 .352 MODELED DELTA = ( 27.5) + ( -220.2)*(S-1/6) FITTED = ( 27.8) + ( -216.9)*(S-1/6) Shifts fcscale= .00000 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 1.07 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 1.23 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .99 .00 .00 .00 .00 .00 .00 New Values fcscale= .91661 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 39.12 .00 .00 .00 .00 .00 1.00 -.3826 -.1420 -.7822 28.75 .00 .00 .00 .00 .00 1.00 .0000 -.4435 -.0798 53.41 .00 .00 .00 .00 .00 1.00 ********** CYCLE 9 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1085421E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 137960. 392190. .352 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3294.573 7910.099 .417 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.32 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 55.74 .350 .350 5.38 662 16.45 1.00 39.40 .319 .337 4.72 643 17.18 1.00 38.02 .330 .335 4.30 608 18.56 1.00 40.02 .367 .341 4.00 590 21.12 1.00 42.52 .407 .352 MODELED DELTA = ( 27.8) + ( -216.9)*(S-1/6) FITTED = ( 27.6) + ( -218.5)*(S-1/6) Shifts fcscale= .00830 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 New Values fcscale= .92491 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 39.12 .00 .00 .00 .00 .00 1.00 -.3826 -.1420 -.7822 28.75 .00 .00 .00 .00 .00 1.00 .0000 -.4435 -.0798 53.41 .00 .00 .00 .00 .00 1.00 ********** CYCLE10 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1085004E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 138020. 392190. .352 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3293.940 7910.099 .416 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.33 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 55.60 .349 .349 5.38 662 16.45 1.00 39.55 .320 .337 4.72 643 17.18 1.00 38.03 .330 .335 4.30 608 18.56 1.00 40.05 .368 .342 4.00 590 21.12 1.00 42.56 .408 .352 MODELED DELTA = ( 27.6) + ( -218.5)*(S-1/6) FITTED = ( 27.8) + ( -216.2)*(S-1/6) Shifts fcscale= .00000 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 .81 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .96 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .93 .00 .00 .00 .00 .00 .00 New Values fcscale= .92491 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 39.94 .00 .00 .00 .00 .00 1.00 -.3826 -.1420 -.7822 29.70 .00 .00 .00 .00 .00 1.00 .0000 -.4435 -.0798 54.34 .00 .00 .00 .00 .00 1.00 ********** CYCLE11 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1084665E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 137902. 392190. .352 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3293.425 7910.099 .416 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.30 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 55.63 .350 .350 5.38 662 16.45 1.00 39.44 .319 .337 4.72 643 17.18 1.00 38.03 .330 .335 4.30 608 18.56 1.00 40.01 .367 .341 4.00 590 21.12 1.00 42.51 .407 .352 MODELED DELTA = ( 27.8) + ( -216.2)*(S-1/6) FITTED = ( 27.7) + ( -217.1)*(S-1/6) Shifts fcscale= .00674 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 New Values fcscale= .93165 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 39.94 .00 .00 .00 .00 .00 1.00 -.3826 -.1420 -.7822 29.70 .00 .00 .00 .00 .00 1.00 .0000 -.4435 -.0798 54.34 .00 .00 .00 .00 .00 1.00 ********** CYCLE12 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1084394E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 137945. 392190. .352 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3293.013 7910.099 .416 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.31 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 55.52 .349 .349 5.38 662 16.45 1.00 39.56 .320 .337 4.72 643 17.18 1.00 38.04 .330 .335 4.30 608 18.56 1.00 40.03 .367 .341 4.00 590 21.12 1.00 42.53 .407 .352 MODELED DELTA = ( 27.7) + ( -217.1)*(S-1/6) FITTED = ( 27.8) + ( -215.5)*(S-1/6) Shifts fcscale= .00000 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 .69 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .73 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .79 .00 .00 .00 .00 .00 .00 New Values fcscale= .93165 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 40.63 .00 .00 .00 .00 .00 1.00 -.3826 -.1420 -.7822 30.43 .00 .00 .00 .00 .00 1.00 .0000 -.4436 -.0798 55.13 .00 .00 .00 .00 .00 1.00 ********** CYCLE13 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1084173E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 137859. 392190. .352 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3292.678 7910.099 .416 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.28 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 55.54 .349 .349 5.38 662 16.45 1.00 39.47 .320 .336 4.72 643 17.18 1.00 38.04 .330 .335 4.30 608 18.56 1.00 40.00 .367 .341 4.00 590 21.12 1.00 42.50 .407 .352 MODELED DELTA = ( 27.8) + ( -215.5)*(S-1/6) FITTED = ( 27.8) + ( -216.0)*(S-1/6) Shifts fcscale= .00548 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 New Values fcscale= .93713 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 40.63 .00 .00 .00 .00 .00 1.00 -.3826 -.1420 -.7822 30.43 .00 .00 .00 .00 .00 1.00 .0000 -.4436 -.0798 55.13 .00 .00 .00 .00 .00 1.00 ********** CYCLE14 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1083998E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 137894. 392190. .352 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3292.412 7910.099 .416 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.29 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 55.46 .349 .349 5.38 662 16.45 1.00 39.57 .321 .336 4.72 643 17.18 1.00 38.04 .330 .335 4.30 608 18.56 1.00 40.02 .367 .341 4.00 590 21.12 1.00 42.52 .407 .352 MODELED DELTA = ( 27.8) + ( -216.0)*(S-1/6) FITTED = ( 27.9) + ( -214.8)*(S-1/6) Shifts fcscale= .00000 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 .57 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .57 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .65 .00 .00 .00 .00 .00 .00 New Values fcscale= .93713 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 41.20 .00 .00 .00 .00 .00 1.00 -.3826 -.1420 -.7822 31.01 .00 .00 .00 .00 .00 1.00 .0000 -.4436 -.0798 55.78 .00 .00 .00 .00 .00 1.00 ********** CYCLE15 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1083852E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 137828. 392190. .351 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3292.191 7910.099 .416 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.27 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 55.47 .349 .349 5.38 662 16.45 1.00 39.49 .320 .336 4.72 643 17.18 1.00 38.04 .330 .335 4.30 608 18.56 1.00 40.00 .367 .341 4.00 590 21.12 1.00 42.50 .407 .351 MODELED DELTA = ( 27.9) + ( -214.8)*(S-1/6) FITTED = ( 27.8) + ( -215.1)*(S-1/6) Shifts fcscale= .00444 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 New Values fcscale= .94157 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 41.20 .00 .00 .00 .00 .00 1.00 -.3826 -.1420 -.7822 31.01 .00 .00 .00 .00 .00 1.00 .0000 -.4436 -.0798 55.78 .00 .00 .00 .00 .00 1.00 ********** CYCLE16 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1083736E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 137857. 392190. .352 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3292.015 7910.099 .416 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.28 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 55.41 .348 .348 5.38 662 16.45 1.00 39.57 .321 .336 4.72 643 17.18 1.00 38.05 .330 .335 4.30 608 18.56 1.00 40.01 .367 .341 4.00 590 21.12 1.00 42.51 .407 .352 MODELED DELTA = ( 27.8) + ( -215.1)*(S-1/6) FITTED = ( 27.9) + ( -214.2)*(S-1/6) Shifts fcscale= .00000 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 .47 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .46 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .53 .00 .00 .00 .00 .00 .00 New Values fcscale= .94157 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 41.66 .00 .00 .00 .00 .00 1.00 -.3826 -.1420 -.7822 31.47 .00 .00 .00 .00 .00 1.00 .0000 -.4436 -.0798 56.31 .00 .00 .00 .00 .00 1.00 ********** CYCLE17 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1083643E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 137806. 392190. .351 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3291.874 7910.099 .416 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.27 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 55.42 .348 .348 5.38 662 16.45 1.00 39.51 .320 .336 4.72 643 17.18 1.00 38.05 .330 .334 4.30 608 18.56 1.00 39.99 .367 .341 4.00 590 21.12 1.00 42.50 .407 .351 MODELED DELTA = ( 27.9) + ( -214.2)*(S-1/6) FITTED = ( 27.9) + ( -214.3)*(S-1/6) Shifts fcscale= .00359 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 New Values fcscale= .94517 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 41.66 .00 .00 .00 .00 .00 1.00 -.3826 -.1420 -.7822 31.47 .00 .00 .00 .00 .00 1.00 .0000 -.4436 -.0798 56.31 .00 .00 .00 .00 .00 1.00 ********** CYCLE18 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1083569E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 137831. 392190. .351 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3291.760 7910.099 .416 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.28 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 55.37 .348 .348 5.38 662 16.45 1.00 39.58 .321 .336 4.72 643 17.18 1.00 38.05 .330 .335 4.30 608 18.56 1.00 40.00 .367 .341 4.00 590 21.12 1.00 42.50 .407 .351 MODELED DELTA = ( 27.9) + ( -214.3)*(S-1/6) FITTED = ( 27.9) + ( -213.8)*(S-1/6) Shifts fcscale= .00000 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 .38 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .37 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .43 .00 .00 .00 .00 .00 .00 New Values fcscale= .94517 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 42.04 .00 .00 .00 .00 .00 1.00 -.3826 -.1420 -.7822 31.83 .00 .00 .00 .00 .00 1.00 .0000 -.4436 -.0798 56.75 .00 .00 .00 .00 .00 1.00 ********** CYCLE19 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1083507E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 137792. 392190. .351 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3291.667 7910.099 .416 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.26 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 55.38 .348 .348 5.38 662 16.45 1.00 39.53 .320 .336 4.72 643 17.18 1.00 38.05 .330 .334 4.30 608 18.56 1.00 39.99 .367 .341 4.00 590 21.12 1.00 42.49 .407 .351 MODELED DELTA = ( 27.9) + ( -213.8)*(S-1/6) FITTED = ( 27.9) + ( -213.8)*(S-1/6) Shifts fcscale= .00290 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .00 .00 .00 .00 .00 .00 .00 New Values fcscale= .94807 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 42.04 .00 .00 .00 .00 .00 1.00 -.3826 -.1420 -.7822 31.83 .00 .00 .00 .00 .00 1.00 .0000 -.4436 -.0798 56.75 .00 .00 .00 .00 .00 1.00 ********** CYCLE20 ********** H K L S F(OBS) F(CALC) PHI A B OBS-CALC SIG(O) AGREEMENT FACTORS BASED ON PARAMETERS BEFORE THIS CYCLE SUM(WGT*DELTA**2) = .1083458E+08 AVG(WGT*DELTA**2) =******* NUMERATOR DENOMINATOR R STANDARD R-FACTOR 137811. 392190. .351 R = SUM(|FO-FC|)/SUM(FO) ERROR R-FACTOR 57052. 392190. .145 R = SUM(SIG(FO))/SUM(FO) WEIGHTED R-FACTOR 3291.593 7910.099 .416 R = SQRT(SUM(W*(FO-FC)**2))/SQRT(SUM(W*FO**2)) 3185 REFLECTIONS HAVE BEEN INCLUDED 43.27 IS THE AVERAGE |FO-FC| DISCREPANCY - - - - - - - - - - RESOLUTION BREAKDOWN - - - - - - - - - - DMIN REFS SHELL SPHERE DATA USED R R 6.68 682 16.67 1.00 55.34 .348 .348 5.38 662 16.45 1.00 39.58 .321 .336 4.72 643 17.18 1.00 38.05 .330 .334 4.30 608 18.56 1.00 40.00 .367 .341 4.00 590 21.12 1.00 42.50 .407 .351 MODELED DELTA = ( 27.9) + ( -213.8)*(S-1/6) FITTED = ( 27.9) + ( -213.4)*(S-1/6) Shifts fcscale= .00000 x y z b(b1) b2 b3 b4 b5 b6 occup. .0000 .0000 .0000 .31 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .29 .00 .00 .00 .00 .00 .00 .0000 .0000 .0000 .35 .00 .00 .00 .00 .00 .00 New Values fcscale= .94807 x y z b(b1) b2 b3 b4 b5 b6 occup. -.5113 -.0720 -.3234 42.35 .00 .00 .00 .00 .00 1.00 -.3826 -.1420 -.7822 32.13 .00 .00 .00 .00 .00 1.00 .0000 -.4436 -.0798 57.09 .00 .00 .00 .00 .00 1.00 FA DIFFERENCE FOURIER Maximum h, k, l index 21 21 44 Number of grid points in the Fourier transform 64 64 144 The maximum of the function is 1000.00 The minimum of the function is -253.16 The average of the function is .00 The s. d. of the function is 48.88 Peaks are cut off at 3.00 sigma level , or on absolute scale, at 146.63 146.6308 Total number of peaks found 34 Listing of the top 20 peaks -- No. x y z Height Ht/Sigma 1 .4219 .9375 .7639 1000.00 20.46 2 .5156 .0938 .2083 246.80 5.05 3 .4688 .5313 .1667 221.87 4.54 4 .6875 .7969 .0069 210.27 4.30 5 .8906 .2500 .3750 184.52 3.78 6 .7656 .2969 .0764 176.62 3.61 7 .7656 .4531 .8681 174.30 3.57 8 .6875 .2500 .9583 173.82 3.56 9 .1094 .4219 .5278 171.84 3.52 10 .1563 .4375 .5486 171.57 3.51 11 .4219 .1719 .7778 168.62 3.45 12 .8281 .0625 .5000 160.76 3.29 13 .1563 .3438 .1181 160.32 3.28 14 .0625 .7969 .4375 159.41 3.26 15 .5469 .6875 .7014 159.26 3.26 16 .6094 .9219 .8542 158.78 3.25 17 .6250 .5469 .3264 158.75 3.25 18 .4375 .7031 .3750 157.52 3.22 19 .1563 .8594 .3681 156.87 3.21 20 .8281 .0156 .6181 156.62 3.20