Dear PHENIXBBers:
I'e got a problem about data processing when running SCALEPACK2mtz. Hope
you can give me some advice on that.
Here's my problem:
I have an .sca file processed by HKL2000 about 4 years ago, I just ran the
Scalepack2mtz program in order to transform it into .mtz file. However, the
program keeps running. To ensure that the Scalepack2mtz program is ok, I
use another .sca file for verification and it turns out that this file for
verification is successfully transformed into .mtz file within seconds.
I checked the .log file, the program keeps running when there are the
following messeages:
"Mean acentric moments I from input data:
/<I>^2 = 2.360 (Expected = 2.000, Perfect Twin = 1.500)
/<I>^3 = 9.187 (Expected value = 6.000, Perfect Twin = 3.000)
/<I>^4 = 52.348 (Expected value = 24.000, Perfect Twin = 7.500)
Mean acentric moments I from anisotropically corrected data:
/<I>^2 = 3.121 (Expected = 2.000, Perfect Twin = 1.500)
/<I>^3 = 12.788 (Expected value = 6.000, Perfect Twin = 3.000)
/<I>^4 = 57.952 (Expected value = 24.000, Perfect Twin = 7.500)
"
does this means that the .sca file isn't processed properly? I also checked
the scale.log file, and there are the following messages:
" Shell Summary of observation redundancies:
Lower Upper % of reflections with given No. of observations
limit limit 0 1 2 3 4 5-6 7-8 9-12 13-19 >19
total
50.00 5.60 5.9 6.1 18.0 15.1 26.9 19.7 8.3 0.0 0.0 0.0
94.1
5.60 4.45 7.9 9.4 13.0 12.9 23.2 27.5 6.1 0.0 0.0 0.0
92.1
4.45 3.88 19.2 5.6 13.3 13.5 20.4 21.9 6.0 0.0 0.0 0.0
80.8
3.88 3.53 31.9 6.5 11.6 11.3 14.9 17.9 5.8 0.0 0.0 0.0
68.1
3.53 3.28 2.4 4.7 11.3 15.3 23.5 34.1 8.7 0.0 0.0 0.0
97.6
3.28 3.08 0.2 3.6 7.0 15.4 23.7 40.1 9.9 0.0 0.0 0.0
99.8
3.08 2.93 0.4 4.4 8.7 16.8 21.1 41.3 7.2 0.0 0.0 0.0
99.6
2.93 2.80 4.2 8.0 12.7 15.2 20.3 33.7 6.0 0.0 0.0 0.0
95.8
2.80 2.69 15.4 9.1 14.0 13.8 19.2 25.2 3.3 0.0 0.0 0.0
84.6
2.69 2.60 31.6 16.2 11.7 14.2 13.7 10.6 2.0 0.0 0.0 0.0
68.4
All hkl 11.8 7.3 12.2 14.4 20.8 27.1 6.4 0.0 0.0 0.0
88.2
"
This clearly indicates an ice ring problem in the data-collection
process. However, the ice ring problem shouldn't have caused the error
during the .sca to .mtz process. In fact, I have use it for
structure-solvement, and currently the two R factor is around 30%.
However, the large deviation of /<I>^3 or /<I>^4 do means
something wrong. Would you tell me what exact mistakes did I make? Can I
use this .sca file for subsequent structure solving and refinement?
Great thanks for your help!
best regards
chen
chen c