Dear Andreas, all,
With DIALS, correct treatment of overlapping reflections is current work in progress - yes, you can index and refine two or more independent lattices, but running dials integration on this will probably not work as well as we'd like at the moment. It should do something sensible-ish but... Split lattices are tricky: at low angle the spots tend to overlap / merge, at higher angles become resolved, so treating them as independent lattices as Andreas describes may not be successful. My experience of chemical crystallography at a synchrotron is that a large fraction of samples come with satellites etc, so developing robust handling for this is very much on our to-do and in current active development. Of course, this is one of those data processing problems which is perhaps best fixed with a better sample 😉 but that's not a very helpful answer! Best wishes Graeme ________________________________ From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of Andreas Förster <docandr...@gmail.com> Sent: 16 July 2018 22:14:49 To: ccp4bb Subject: Re: [ccp4bb] data processing with split/bad crystals Dear Tommi, DIALS is good with multiple lattices. It might not have given you best results as part of the Diamond pipeline, but give it a try with the max_lattices=2 parameter during dials.index and see where it takes you. That said, you'll end up with worse statistics if you have two lattices. Don't expect magic from your processing programs. All best. Andreas On 16/07/2018 10:55, Kajander, Tommi A wrote: > Dear All, > > I was wondering what would be the best software nowadays to try to process > data from crystal that clearly is split or > has a secondary set of lattice points (close, poor data) in the raw data - > data can be processed with XDS (2.9-2.8 Å) but Rmerge tends to be > bit high at low resolution (close to 7-8% depending on processing) - using > XSCALE helps with the radiation damage correction some what. > > Data looks like primitive orthorombic but not quite sure (also seems like it > has one screw axis e.g. P2212 - but oddly phaser finds > solutions in P22121 also or even preferably…..). I am wondering a bit if it > isn’t actually monoclinic. > > Based on automated processing by Diamond pipeline XDS seems most robust - but > any hints on such cases would > be welcome. Of course we will try to get better crystal but so far no luck. > > Thanks for comments, > > Best > Tommi > > > > --- > > Tommi Kajander, Ph.D. > Structural Biology and Biophysics > Institute of Biotechnology > University of Helsinki > Viikinkaari 1 (P.O. Box 65) > 00014 Helsinki, Finland > > > > ######################################################################## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 -- 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 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
