Dear Nishant Your statistics will be better taking XDS_ASCII because the scaling has been performed twice i.e. you have had two goes (with different models) of reducing the differences between reflections. This will *always* make the R factors etc smaller – whether the data are better or more true is a matter for debate!
Personally I would recommend not doing this however I gather that there are folks who feel scaling twice is a good thing, so your mileage may vary. If differences are marginal I would suggest taking the most simply treated data i.e. INTEGRATE.HKL -> aimless Best wishes Graeme From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Nishant Varshney Sent: 21 November 2016 10:37 To: ccp4bb Subject: Re: [ccp4bb] XDS questions Dear All, Just to understand more, the XDS_ASCII.HKL file generated after running XDS contains scaled and merged reflections? Moreover, what happens exactly, if you use XDS_ASCII.HKL file in AIMLESS instead of INTEGRATE.HKL file?? I ran AIMLESS separately, one using already scaled XDS_ASCII.HKL and another using INTEGRATE.HKL and I found that in the run using XDS_ASCII.HKL little lesser total number of observation but marginally better statistics. Thanks Nishant On Thu, Nov 17, 2016 at 10:08 PM, Andreas Forster <docandr...@gmail.com<mailto:docandr...@gmail.com>> wrote: Dear Wei, if you process your data with XDS, the best is probably to do the scaling in XDS (CORRECT) and be done with it. If you want to use Aimless for merging, you can turn off scaling with the ONLYMERGE keyword or use SCALES CONSTANT. All best. Andreas On Thu, Nov 17, 2016 at 9:40 PM, Wei Wang <ww2...@columbia.edu<mailto:ww2...@columbia.edu>> wrote: Hi, Is there a way to let xds_par use less than all processors/threads on the machine? Sometimes I would like to process something else while XDS is running. Another question is related to the scaling procedure. My understanding is that the XDS already does the scaling during correction. So if I follow the XDS-Aimless route, then probably I should let Aimless do "skip scaling and only merge"? Please elucidate me on this issue. Regards, Wei -- Dr. Nishant Kumar Varshney, IISc-ICTP Fellow XRD2 Beamline, Elettra-Sincrotrone, In Area Science Park, Basovizza, S.S. 14, Km 163,5, 34012 Trieste, Italy +39-040-375 8737 (office ESP4 P1 031) +39-040-375-8435 (XRD2 beamline) +39 3318809798 (Mobile) -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom
