Cheat sheet: Difference between revisions

Line 37:

|-

|'''9.''' '''Spacegroup and resolution cutoff.''' If the spacegroup that CORRECT determined differs from the one that pointless determined: in <code>XDS.INP</code>, fix SPACE_GROUP_NUMBER and UNIT_CELL_CONSTANTS, change the JOB=... line to JOB=CORRECT, and <code>Run XDS</code>. If the spacegroup is correct, decide about the high-resolution cutoff: go to the section after STATISTICS OF SAVED DATA SET "XDS_ASCII.HKL" and inspect the table SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 . A useful estimate of the high-resolution limit is the last resolution range that still gets a star "*" in the CC1/2 column; you may also consider the <nowiki><I/sigma> column. </nowiki>Put the upper resolution value into the INCLUDE_RESOLUTION_RANGE line in <code>XDS.INP</code>, and set JOB=CORRECT. Go to step 6.

|Use FRIEDEL'_LAW=FALSE if the anomalous signal is so strong that you want to see the proper statistics (completeness ...). Use FRIEDEL'S_LAW= TRUE if scaling and merging statistics should not take the anomalous signal into account~~. Low resolution anomalous correlation above 60% is what I consider strong~~. Modify <code>XDS.INP</code> accordingly.

|Use FRIEDEL'_LAW=FALSE only if the anomalous signal is so strong that you want to see the proper statistics (completeness ...). Low resolution anomalous correlation above 60% is what I consider strong. Use FRIEDEL'S_LAW= TRUE if scaling and merging statistics should not take the anomalous signal into account (typically for your "Table 1"). Modify <code>XDS.INP</code> accordingly.

|-

|'''10.''' '''Optimize by iterative comparison.''' Second and further runs of XDS typically refine the upper resolution limit and optimize the geometric parameters. It is useful to compare, after each modification, the resulting CORRECT.LP with the best one previously available. This is achieved by items in <code>tools / Saving and comparing good results</code> and <code>tools / Optimizing data quality</code>

@@ Line 37: / Line 37: @@
 |-
 |<small>'''9.''' '''Spacegroup and resolution cutoff.''' If the spacegroup that CORRECT determined differs from the one that pointless determined: in <code>XDS.INP</code>, fix SPACE_GROUP_NUMBER and UNIT_CELL_CONSTANTS, change the JOB=... line to JOB=CORRECT, and <code>Run XDS</code>. If the spacegroup is correct, decide about the high-resolution cutoff: go to the section after STATISTICS OF SAVED DATA SET "XDS_ASCII.HKL" and inspect the table SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 . A useful estimate of the high-resolution limit is the last resolution range that still gets a star "*" in the CC<sub>1/2</sub> column; you may also consider the <nowiki><I/sigma> column. </nowiki>Put the upper resolution value into the INCLUDE_RESOLUTION_RANGE line in <code>XDS.INP</code>, and set JOB=CORRECT. Go to step 6.</small>
-|Use FRIEDEL'_LAW=FALSE if the anomalous signal is so strong that you want to see the proper statistics (completeness ...). Use FRIEDEL'S_LAW= TRUE if scaling and merging statistics should not take the anomalous signal into account. Low resolution anomalous correlation above 60% is what I consider strong. Modify <code>XDS.INP</code> accordingly.
+|Use FRIEDEL'_LAW=FALSE only if the anomalous signal is so strong that you want to see the proper statistics (completeness ...). Low resolution anomalous correlation above 60% is what I consider strong. Use FRIEDEL'S_LAW= TRUE if scaling and merging statistics should not take the anomalous signal into account (typically for your "Table 1"). Modify <code>XDS.INP</code> accordingly.
 |-
 |<small>'''10.''' '''Optimize by iterative comparison.''' Second and further runs of XDS typically refine the upper resolution limit and optimize the geometric parameters. It is useful to compare, after each modification, the resulting CORRECT.LP with the best one previously available. This is achieved by items in <code>tools /  Saving and comparing good results</code> and <code>tools /  Optimizing data quality</code></small>