Re: [phenixbb] correct space group for phenix.merging_statistics?

Dear Tim,

No, and that's why I wrote "only slightly." It may visibly affect
inner-shell statistics, which are hardly reported though (for example
in the lysozyme data in hand, inner-shell  was changed from
53.4 to 53.7 by excluding systematic absences).

Best regards,
Keitaro

2016-02-18 16:47 GMT+09:00 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 :
>> > -----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
>> >
>> > GPG Key ID = A46BEE1A
>> > -----BEGIN PGP SIGNATURE-----
>> > Version: GnuPG v2
>> >
>> > iD8DBQFWxMrdUxlJ7aRr7hoRAqdGAKCjSfW7mw9PNRDtM8GNWbyPKDzPcACgyy+h
>> > hqiaNBrTHAHMunEl9guELuo=
>> > =kP8/
>> > -----END PGP SIGNATURE-----
>> >
>> > _______________________________________________
>> > phenixbb mailing list
>> > [email protected]
>> > http://phenix-online.org/mailman/listinfo/phenixbb
>> > Unsubscribe: [email protected]
>>
>> _______________________________________________
>> phenixbb mailing list
>> [email protected]
>> http://phenix-online.org/mailman/listinfo/phenixbb
>> Unsubscribe: [email protected]
> --
> --
> Paul Scherrer Institut
> Dr. Tim Gruene
> - persoenlich -
> OFLC/102
> CH-5232 Villigen PSI
> phone: +41 (0)56 310 5297
>
> GPG Key ID = A46BEE1A
>