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]

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
>