2,684
edits
MINIMUM ZETA: Difference between revisions
Jump to navigation
Jump to search
m
→Examples
mNo edit summary |
m (→Examples) |
||
| Line 15: | Line 15: | ||
For a finer evaluation, you might want to inspect with [[VIEW]] the file 'rf.pck' of [[XDSSTAT]] . | For a finer evaluation, you might want to inspect with [[VIEW]] the file 'rf.pck' of [[XDSSTAT]] . | ||
== | == An example == | ||
We collected data at the SLS, beamline X06SA, on a MarCCD 225 detector. Below, I show the final output of CORRECT.LP and a mapping of R-factors on the surface of the detector. | |||
Using the default value of MINIMUM_ZETA= 0.15, one obtains in CORRECT.LP: | Using the default value of MINIMUM_ZETA= 0.15, one obtains in CORRECT.LP: | ||
| Line 36: | Line 39: | ||
[[Image:zeta-0.15.png]] | [[Image:zeta-0.15.png]] | ||
With MIMUM_ZETA=0.1 the R-factors and completeness stays the same, but a closer look (not unexpectedly) reveals that the total number of observed reflections rises: | |||
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION | SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION | ||
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano | RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano | ||
| Line 52: | Line 55: | ||
total 1725574 506106 524178 96.6% 18.6% 19.2% 1691046 5.43 22.0% 43.1% 2% 0.783 216270 | total 1725574 506106 524178 96.6% 18.6% 19.2% 1691046 5.43 22.0% 43.1% 2% 0.783 216270 | ||
obviously the cones along the spindle are narrower: | |||
[[Image:zeta-0.1.png]] | [[Image:zeta-0.1.png]] | ||
Finally, with MINIMUM_ZETA=0.01 the | Finally, with MINIMUM_ZETA=0.01 the number of observed reflections gets even higher: | ||
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION | SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION | ||
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano | RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano | ||
| Line 73: | Line 76: | ||
and there are few reflections missing in the blind region: | and there are few reflections missing in the blind region: | ||
[[Image:zeta-0.01.png]] | [[Image:zeta-0.01.png]] | ||
Form looking at rf.pck of many datasets, it is my experience that at the SLS (X06SA), the R-factors along the spindle are better than perpendicular to it, which is quite surprising (and should be investigated). However it is clear that for these data, it is a good thing to decrease MINIMUM_ZETA because good reflections are added to the data set. | |||
Finally, we may take a look at FRAME.pck and see that very few reflections are missing. The resolution of this image is not good enough to see the circles but one can see that all observed reflections are indeed hit by predictions. | |||
[[Image:ms688-frame.png]] | |||