This example illustrates how to obtain FA, the structure factors of normal scattering component of the anomalous scatterers. FA can be used for determining the anomalous scatterer sites with Patterson or direct methods. The following logical steps are required: f2ano: determine Bijvoet pairs of a particular data collection. anoscl: local scaling to minimize errors in Bijvoet pairs. wvlscl: local scaling between wavelengths. madlsq: least-squres solution for FA. mergit: the merging of independently determined FA. The output file from the last step contain merged FA for Patterson or direct methods (in a formatted file or X-plor file). The most important statistics Anomalous diffraction ratios: 1 2 3 4 1 .087 .089 .089 .092 ( .070) 2 .107 .087 .094 ( .080) 3 .113 .091 ( .083) 4 .111 merging statistics: resolution: 15.00 4.75 Unique reflections written out in the shell 2130 There are 13896 pairs of "good" reflections R(FZ) = .032 R(FA) = .306 delta DELPHI = 25.31 average SPHI = 13.17 Average FZ for all unique ref's: 421.34 Average FA for all unique ref's: 129.56 Resolution: 4.75 3.79 Unique reflections written out in the shell 2009 There are 11374 pairs of "good" reflections R(FZ) = .036 R(FA) = .408 delta DELPHI = 38.76 average SPHI = 17.64 Average FZ for all unique ref's: 413.26 Average FA for all unique ref's: 102.83 Resolution: 3.79 3.31 Unique reflections written out in the shell 1972 There are 7074 pairs of "good" reflections R(FZ) = .051 R(FA) = .483 delta DELPHI = 53.72 average SPHI = 21.34 Average FZ for all unique ref's: 278.34 Average FA for all unique ref's: 112.14 Resolution: 3.31 3.01 Unique reflections written out in the shell 1962 There are 4226 pairs of "good" reflections R(FZ) = .077 R(FA) = .495 delta DELPHI = 69.19 average SPHI = 24.07 Average FZ for all unique ref's: 197.80 Average FA for all unique ref's: 127.70 Resolution: 3.01 2.80 Unique reflections written out in the shell 1944 There are 2375 pairs of "good" reflections R(FZ) = .101 R(FA) = .485 delta DELPHI = 73.91 average SPHI = 24.39 Average FZ for all unique ref's: 150.39 Average FA for all unique ref's: 151.93 Summary of data in all shells Statistics on multiple "good" measurements: For 10017 total unique reflections, there are 38945 pairs of "good" redundant measurements R(FZ) = .042 R(FA) = .388 delta DELPHI = 42.13 average SPHI = 17.83 Delta(DELPHI) > 90 for 2124 unique reflections Unique reflections written : 10017 Total "good" reflections : 8051 80.4% Having a "worst" problem of No phasing by MADLSQ : 340 3.4% FA = 0, FA > input max : 16 .2% SPHI .GT. PHICUT : 376 3.8% QUART .GT. qmax : 410 4.1% FA > ACOF*exp(-BFAC*s**2) : 417 4.2% FZ .le. zcut*SFZ : 47 .5% FA .le. acut*SFA : 360 3.6%