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 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:
> /^2 = 2.360 (Expected = 2.000, Perfect Twin = 1.500)
> /^3 = 9.187 (Expected value = 6.000, Perfect Twin = 3.000)
> /^4 = 52.348 (Expected value = 24.000, Perfect Twin = 7.500)
> Mean acentric moments I from anisotropically corrected data:
> /^2 = 3.121 (Expected = 2.000, Perfect Twin = 1.500)
> /^3 = 12.788 (Expected value = 6.000, Perfect Twin = 3.000)
> /^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 /^3 or /^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
>
> --
>
>
