Dear Mohamed If you're in doubt of the solution you can always process the data in P1 with the unit cell from aP below
Since you have used xia2; xia2 space_group=P2 or P1 will reprocess the data with the corresponding space group Solving like that should be "right" just harder (perhaps) than doing it in the "correct" symmetry however if you already have a model this is a useful thing to try. N.B. this is *different* to expanding the merged MTZ to P1 with Zanuda... Best wishes Graeme -----Original Message----- From: CCP4 bulletin board [mailto:[email protected]] On Behalf Of Mohamed Noor Sent: 27 June 2016 10:42 To: ccp4bb Subject: Re: [ccp4bb] AW: [ccp4bb] Rfree stuck at around 39 % Dear Herman and others I did run my data through Xtriage - it indicated no twinning but there's a moderate anisotropy. There are also ice rings but not strong. I always run Phaser in all possible SGs, so I ruled this out earlier. When I processed my data, autoindexing from XDS/Xia2 gave me the following solutions: oC 134.50 425.10 84.50 90.00 90.00 90.00 mC 425.10 134.50 84.50 90.00 90.10 90.00 mP 134.50 84.50 222.90 90.00 107.50 90.00 aP 84.50 134.50 222.90 107.50 90.10 90.00 Output from the CORRECT.LP file in the /integrate folder: * 44 aP 0.0 84.5 134.5 222.9 107.6 90.0 90.0 * 31 aP 0.0 84.5 134.5 222.9 72.4 90.0 90.0 * 41 mC 0.0 425.0 134.5 84.5 90.0 90.0 90.0 * 35 mP 0.0 134.5 84.5 222.9 90.0 107.6 90.0 * 40 oC 0.0 134.5 425.0 84.5 90.0 90.0 90.0 * 30 mC 0.0 134.5 425.0 84.5 90.0 90.0 90.0 If I want to re-process the images in P1, do I use the cell parameters in the first line above, or do I use the one from lattice oC? And what is the difference from expanding into P1? If I'm not mistaken, the latter option preserves the original cell parameters (?). Thanks. Mohamed -- 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
