It is very hard to diagnose this sort of error - I didnt think scalepack2mtz cared about data quality! There is more likely some format problem.. Is a sca file meant to have some sort of terminator? But best to attach the offending sca file so that experts can check it.. Eleanor
On 26 June 2014 19:41, chen c <chenc...@gmail.com> wrote: > Dear CCP4BBers: > > 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>/<I>^2 = 2.360 (Expected = 2.000, Perfect Twin = 1.500) > <I^3>/<I>^3 = 9.187 (Expected value = 6.000, Perfect Twin = 3.000) > <I^4>/<I>^4 = 52.348 (Expected value = 24.000, Perfect Twin = 7.500) > Mean acentric moments I from anisotropically corrected data: > <I^2>/<I>^2 = 3.121 (Expected = 2.000, Perfect Twin = 1.500) > <I^3>/<I>^3 = 12.788 (Expected value = 6.000, Perfect Twin = 3.000) > <I^4>/<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>/<I>^3 or <I^4>/<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 > > -- > >
