Hi Esra, 1) running refinement with all default settings phenix.refine MR.1.updated_refine_002.{pdb,mtz} works just s expected. So I'm not sure how you get "Sorry: Fatal problems interpreting PDB file" message. 2) The data set is overall very incomplete: 63% and per resolution : Resolution Compl 52.332-12.028 97.09 11.996-9.598 100.00 9.540-7.569 98.58 7.557-6.001 98.47 6.000-4.760 99.23 4.758-3.775 98.73 3.774-2.994 97.20 2.993-2.374 91.01 2.374-1.883 68.22 1.883-1.664 22.61 3) Looks like the model came straight after MR. Is it complete and matches the sequence (or, asking differently, does it need some rounds of model building before running refinement starts making sense?)? 4) Lot's of atoms in the model has zero occupancy. All in all, it looks line you are facing a number of typical structure solution issues that you need to address first before "fighting with R-factors"! Good luck! Pavel On 8/2/23 14:05, Esra A wrote:
Hello everyone,
I am Esra Ayan. I would like to ask you about getting an error in Phenix: *Sorry: Fatal problems interpreting PDB file* / / _I followed the below command to resolve this issue:_
1. just running "phenix.ready_set MR.1.pdb" 2. then running "phenix.refine MR.1.updated.pdb MR.1.mtz MR.1.ligands.cif refinement.input.xray_data.r_free_flags.generate=True
This way, i was able to solve the problem but still getting high Rwork and Rfree values. I still couldn't lower the values even though I tried many ways.
What is your recommendation about this issue? i was wondering if I did a mistake by using Step 1 and Step 2 commands.
You can find the reference pdb and mtz files in the attachment.
Any help would be appreciated.
Kind regards,
Esra Ayan