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CCP4-o-philes, Has anyone experienced issues with Phaser outputting P3 symmetry MTZ and PDB files from H3 (R3) input files? I've worked on a couple of structures in H3 in the last few months, and for some reason Phaser is changing the symmetry of the input files after an MR search in the latest one. I'm using CCP4 6.1.12 and Phaser 2.1.4 as distributed with it. Interestingly, I solved a structure a few months ago without issue, and Phaser output "R3 :H" symmetry from input "H3" MTZ files. I don't believe I have updated any of the CCP4 packages in the intervening time. The only possible software change in our workflow is CrysalisPro, which is outputting the MTZ files from the raw data. However, it does appear from SORTMTZ and SCALA that the CrysalisPro MTZ files are attached to the correct "H3" symmetry. The symmetry switch only occurs when I run Phaser. Inputs as H3, outputs as P3. Coot is then very confused about unit cell packing and electron density. Any ideas? Can anybody reproduce this issue with an H3 (R3) dataset? Cheers, --
Roger S. Rowlett Professor Department of Chemistry Colgate University 13 Oak Drive Hamilton, NY 13346 tel: (315)-228-7245 ofc: (315)-228-7395 fax: (315)-228-7935 email: [email protected] |
