Xdscc12: Difference between revisions

Xdscc12 (view source)

491 bytes added , 26 November 2018

2,684

edits

@@ Line 54: / Line 54: @@
 </pre>
-== Anomalous Fcalc as reference (under development) ==
+== Fcalc with anomalous signal as reference ==
-The easiest way is to run phenix.refine with options (in case of S as anomalous scatterer)
+A simple way to obtain Fcalc(+) and Fcalc(-) is to run <code>phenix.refine</code> with options (in case of S as anomalous scatterer)
   refinement.input.xray_data.labels="F(+),SIGF(+),F(-),SIGF(-),merged"
   refinement.refine.anomalous_scatterers.group.selection="element S"
@@ Line 61: / Line 61: @@
 and then
 <pre>
-sftools
+sftools <<eof
 read mymodel_001.mtz
-write temp.hkl format(3i5,2f10.3) col "F-model(+)" "F-model(-)"
+write anom-reference.hkl format(3i5,2f10.3) col "F-model(+)" "F-model(-)"
 y
 quit
+eof
 </pre>
-sftools seems to output only the acentric reflections - but that should be ok since only those have anomalous differences.
+in which case <code>sftools</code> outputs only the acentric reflections - only those have anomalous differences. <code>XDSCC12</code> then has to be run with the <code>-s -r anom-reference.hkl</code> option. This allows a direct comparison of CC Iobs-Icalc, with Icalc either as (Fcalc(+) + Fcalc(-))/2 (these are the output lines starting with r) or with Iobs(+) being compared with Fcalc(+)<sup>2</sup>, and Iobs(-) being compared with Fcalc(-)<sup>2</sup> (output lines starting with s). Preliminary insight: the r and s lines do not differ significantly.