-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Dear Sebastiano,
if the output of GO.COM produces an mtz-file you can use for phasing
or refinement, I am very confident there is a scaling step involved.
This might also be an explanation for the discrepancy you point out:
With FRIEDEL'S_LAW=TRUE the statistics which affects the rejection of
outliers would have more reflections within each group of symmetry
related reflections and hence a greater spread which might lead to the
rejection of some of the classes. But this is a mere guess.
Cheers,
Tim
On 01/16/2013 02:03 PM, Sebastiano Pasqualato wrote:
>
> Thanks to Kay and Tim or the feedback.
>
> The reason I wanted to get statistics from the CORRECT step of XDS
> is that I have refined a structure using the mtz output by the
> GO.COM automatic reduction routine of SLS beamline PXIII, which
> does not involve a scaling step (I discovered recently). I was
> willing to have the integration statistics of the reflection file I
> used in the refinement's high resolution bin. I will definitely
> give xprep a try.
>
> Another question that raised by looking deeper into their automatic
> procedure (thanks Meitian for the help) is that when integrating
> with XDS CORRECT keeping the FRIEDEL'S_LAW=TRUE or =FALSE I get a
> different number of reflections in the final mtz.
>
> In my case, if I run the same XDS.INP script and change only the
> FRIEDEL'S_LAW flag, I obtain:
>
>
> =TRUE: 11551 reflections
>
> * Resolution Range :
>
> 0.00043 0.11138 ( 48.225 - 2.996 A )
>
> * Sort Order :
>
> 1 2 3 0 0
>
> * Space group = 'P 3 2 1' (number 150)
>
>
>
> OVERALL FILE STATISTICS for resolution range 0.000 - 0.111
> =======================
>
>
> Col Sort Min Max Num % Mean Mean Resolution
> Type Column num order Missing complete abs.
> Low High label
>
> 1 ASC 0 29 0 100.00 13.7 13.7 48.22 3.00
> H H 2 NONE 0 16 0 100.00 4.7 4.7 48.22
> 3.00 H K 3 NONE -32 32 0 100.00 0.5 12.2
> 48.22 3.00 H L 4 NONE 1.4 292.0 0 100.00 19.40
> 19.40 48.22 3.00 F FP 5 NONE 0.1 4.3 0 100.00
> 0.70 0.70 48.22 3.00 Q SIGFP 6 NONE 0.0 1.0 0
> 100.00 0.95 0.95 48.22 3.00 I FreeRflag
>
>
> No. of reflections used in FILE STATISTICS 11551
>
>
> =FALSE: 11643 reflections
>
> * Cell Dimensions : (obsolete - refer to dataset cell dimensions
> above)
>
> 100.5450 100.5450 96.4500 90.0000 90.0000 120.0000
>
> * Resolution Range :
>
> 0.00043 0.11138 ( 48.225 - 2.996 A )
>
> * Sort Order :
>
> 1 2 3 0 0
>
> * Space group = 'P 3 2 1' (number 150)
>
>
>
> OVERALL FILE STATISTICS for resolution range 0.000 - 0.111
> =======================
>
>
> Col Sort Min Max Num % Mean Mean Resolution
> Type Column num order Missing complete abs.
> Low High label
>
> 1 ASC 0 29 0 100.00 13.7 13.7 48.22 3.00
> H H 2 NONE 0 16 0 100.00 4.7 4.7 48.22
> 3.00 H K 3 NONE -32 32 0 100.00 0.5 12.2
> 48.22 3.00 H L 4 NONE 1.4 291.9 0 100.00 19.40
> 19.40 48.22 3.00 F FP 5 NONE 0.1 4.3 0 100.00
> 0.67 0.67 48.22 3.00 Q SIGFP 6 NONE -13.6 13.2 69
> 99.41 -0.01 0.69 48.22 3.00 D DANO 7 NONE 0.0
> 5.7 69 99.41 1.13 1.13 48.22 3.00 Q SIGDANO 8
> NONE 0 2 0 100.00 0.0 0.0 48.22 3.00
> Y ISYM 9 NONE 0.0 1.0 0 100.00 0.95 0.95
> 48.22 3.00 I FreeRflag
>
>
> No. of reflections used in FILE STATISTICS 11643
>
>
> Aren't they supposed to be the exact same number?
>
> Thanks, ciao, s
>
>
> On Jan 16, 2013, at 1:12 PM, Tim Gruene <[log in to unmask]>
> wrote:
>
> Dear Sebastiano,
>
> you could use xprep to get the statistics in user defined
> resolution shells.
>
> Out of curiosity: Would you mind sharing why you want to do this
> and why you don't want to use the XSCALE statistics instead? The
> statistics are probably more meaningful after scaling, I guess.
>
> Best, Tim
>
> On 01/15/2013 04:22 PM, Sebastiano Pasqualato wrote:
>>>>
>>>> Hi all, I was wondering if XDS allows to change the number
>>>> of resolution bins appearing in the table:
>>>>
>>>> SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS
>>>> FUNCTION OF RESOLUTION
>>>>
>>>> of CORRECT.LP.
>>>>
>>>> Please, note that I am not referring to the table output by
>>>> XSCALE, in which you can change the resolution bins with the
>>>> keyword RESOLUTION_SHELLS=, but rather the table output by
>>>> the CORRECT job of XDS.
>>>>
>>>> Thanks in advance, ciao, Sebastiano
>>>>
>>>>
>
>
>
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.12 (GNU/Linux)
Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/
iD8DBQFQ9qj9UxlJ7aRr7hoRAic9AJ9P8Yg7qoSwtKETrt1uVV9zmzrddgCgz3Ub
Gd+HUldC4e4RDI7f7qzJtTw=
=xABX
-----END PGP SIGNATURE-----
|