Excellent. Thanks a lot for the clarifications. ciao, s On Jan 16, 2013, at 4:14 PM, Kay Diederichs <kay.diederi...@uni-konstanz.de> wrote:
> Sebastiano, > > CORRECT does scale the data. XSCALE is only needed for two or more datasets, > or if other requirements exist - you named one. > > The two varieties of FRIEDEL'S_LAW differ in their rejections! > > HTH, > > Kay > > > > Sebastiano Pasqualato <sebastiano.pasqual...@gmail.com> schrieb: > > 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 <t...@shelx.uni-ac.gwdg.de> wrote: > >> -----BEGIN PGP SIGNED MESSAGE----- >> Hash: SHA1 >> >> 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/ >> >> iD8DBQFQ9pk/UxlJ7aRr7hoRAqreAJ9/aKSHyXWahBc96/3x0U5iriZk4gCg2fWC >> GVLgXUEN+10M9IpCDRENGF0= >> =SK0P >> -----END PGP SIGNATURE----- > > > -- > Sebastiano Pasqualato, PhD > Crystallography Unit > Department of Experimental Oncology > European Institute of Oncology > IFOM-IEO Campus > via Adamello, 16 > 20139 - Milano > Italy > > tel +39 02 9437 5167 > fax +39 02 9437 5990 > > please note the change in email address! > sebastiano.pasqual...@ieo.eu > > > > > > > > -- > Diese Nachricht wurde von meinem Android-Mobiltelefon mit K-9 Mail gesendet. -- Sebastiano Pasqualato, PhD Crystallography Unit Department of Experimental Oncology European Institute of Oncology IFOM-IEO Campus via Adamello, 16 20139 - Milano Italy tel +39 02 9437 5167 fax +39 02 9437 5990 please note the change in email address! sebastiano.pasqual...@ieo.eu
