[phenixbb] correct space group for phenix.merging_statistics?

[Tim Gruene]

Dear Keitaro,

do you have examples where the inclusion and exclusion of systematically 
absent reflections make a  significant difference to the data statistics, 
except for the total number of reflections? R-values are often presented to 
only 3-4 digits of precision, and the systematically absent reflections are 
probably less then 0.1%, aren't they?

Kind regards,
Tim

On Thursday, February 18, 2016 01:56:44 PM Keitaro Yamashita wrote:
> Dear Murpholino,
> 
> In phenix.merging_statistics, reflections which should be
> systematically absent are removed before calculation of statistics.
> Therefore space group choice (89 or 96) affects the results, but only
> slightly.
> 
> Best regards,
> Keitaro
> 
> 2016-02-18 4:32 GMT+09:00 Tim Gruene <tim.gruene at psi.ch>:
> > -----BEGIN PGP SIGNED MESSAGE-----
> > Hash: SHA1
> > 
> > Dear Murpholino Peligro,
> > 
> > merging statistics are not affected by screw axes (or glide planes), it
> > only depends on the Laue group. as P422 and P4(3)2(1)2 belong to the same
> > Laue group, it makes no difference.
> > 
> > In fact it should not matter what you put into XDS_ASCII.HKL. If your data
> > allows, it is advisable to integrate your data in P1 and assign the space
> > group after data collection (This is not directly related to your
> > question).
> > 
> > Best, Tim
> > 
> > On Wednesday, February 17, 2016 10:38:04 AM Murpholino Peligro wrote:
> >> Hi.
> >> Is it really important to have the correct space group in the mtz (or
> >> XDS_ASCII.HKL) file which will be the input for
> >> phenix.merging_statistics?
> >> 
> >> I have space group= 89
> >> And I know it is space group=96
> >> 
> >> 
> >> Thanks
> > 
> > - --
> > - --
> > Paul Scherrer Institut
> > Tim Gruene
> > - - persoenlich -
> > OFLC/102
> > CH-5232 Villigen PSI
> > phone: +41 (0)56 310 5754
> > 
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-- 
--
Paul Scherrer Institut
Dr. Tim Gruene
- persoenlich -
OFLC/102
CH-5232 Villigen PSI
phone: +41 (0)56 310 5297

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