Dear all, Greetings to all! Apologies if the below query seems very naive!
This is to query on the consensus to use Staraniso for pdb submission. We have solved a structure previously at 2.3 A resolution. The same data (after reindexing the diffraction images in autoPROC) and after reprocessing by ellipsoidal scaling in Staraniso gave structure at ~2.16 A. The previously solved structure did not have significant anisotropy according to Aimless, so anisotropic scaling was not performed that time. The overall spherical completeness of Staraniso structure is low (~73%) while Ellipsoidal completeness is ~94%. Parallel isotropic scaling gives structure with 99.6% completeness (but 2.3 A resolution). The statistics (R merge and others) are better for Staraniso structure (also benefited from removing specific frames with high R merge as indicated by Staraniso). Also the interatomic distances in regions of interest in the staraniso structure is on par with parallel molecular dynamics simulation data. The questions are: 1. Can the Staraniso structure be submitted to pdb saying reprocessed structure at higher resolution (through Staraniso)? 2. What is the factor more important for a structure: completeness (spherical vs ellipsoidal) or R statistics? 3. Why is the extra resolution not detected during indexing by iMOSFLM or XDS (using default setup)? The indexed outputs of either of them did not give extra resolution (through anisotropic scaling) in Staraniso, although it said some data was missing. 4. Is there any option for using all reflections detection (like autoPROC) in iMOSFLM or XDS? Thanks in advance, Best Regards, Arpita ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
