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1Y13: Difference between revisions
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== dataset E1 == | == dataset E1 == | ||
Use [[generate_XDS.INP]] and run xds once. Based on R-factors and an inspection of BKGPIX.cbf, I modified | Use [[generate_XDS.INP]] and run xds once. Based on R-factors in the resulting CORRECT.LP, and an inspection of BKGPIX.cbf, I modified XDS.INP to have | ||
INCLUDE_RESOLUTION_RANGE= | INCLUDE_RESOLUTION_RANGE=40 2.1 ! too weak beyond 2.1 | ||
VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS=8000. 30000. | VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS=8000. 30000. ! raised from 7000 30000 to mask beamstop | ||
and ran xds again. This is the excerpt from CORRECT.LP : | and ran xds again. This is the excerpt from CORRECT.LP : | ||
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</pre> | </pre> | ||
and | and | ||
<pre> | |||
Spacegroup TotProb SysAbsProb Reindex Conditions | Spacegroup TotProb SysAbsProb Reindex Conditions | ||
<P 41 21 2> ( 92) 0.823 0.823 00l: l=4n, h00: h=2n (zones 1,2) | <P 41 21 2> ( 92) 0.823 0.823 00l: l=4n, h00: h=2n (zones 1,2) | ||
<P 43 21 2> ( 96) 0.823 0.823 00l: l=4n, h00: h=2n (zones 1,2) | <P 43 21 2> ( 96) 0.823 0.823 00l: l=4n, h00: h=2n (zones 1,2) | ||
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.......... | .......... | ||
<P 42 21 2> ( 94) 0.077 0.077 00l: l=2n, h00: h=2n (zones 1,2) | <P 42 21 2> ( 94) 0.077 0.077 00l: l=2n, h00: h=2n (zones 1,2) | ||
</pre> | |||
Thus suggesting #92 or #96 - the latter of which agrees with the PDB deposition. | Thus suggesting #92 or #96 - the latter of which agrees with the PDB deposition. However, running CORRECT in #96 and specifying 103 103 130 90 90 90 as cell parameters, we obtain: | ||
REFINED PARAMETERS: DISTANCE BEAM ORIENTATION CELL AXIS | REFINED PARAMETERS: DISTANCE BEAM ORIENTATION CELL AXIS | ||
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NUMBER OF UNIQUE ACCEPTED REFLECTIONS 79022 | NUMBER OF UNIQUE ACCEPTED REFLECTIONS 79022 | ||
so there may be something wrong with | which is much worse than the spacegroup 19 statistics (compare the ISa values - they differ by a factor of 2 !) so there may be something wrong with some assumptions we were making ... | ||
The easiest thing one can do is to inspect INTEGRATE.LP - this lists scale factor, beam divergence and mosaicity for every reflection. There's a [[jiffies|jiffy]] called "scalefactors" which grep's the relevant lines from INTEGRATE.LP | The easiest thing one can do is to inspect INTEGRATE.LP - this lists scale factor, beam divergence and mosaicity for every reflection. There's a [[jiffies|jiffy]] called "scalefactors" which grep's the relevant lines from INTEGRATE.LP. This shows the scale factor (column 3): | ||
[[File:1y13-e1-scales.png]] | |||