-----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 <[email protected]> > 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-----
