[ccp4bb] CBMS Structural Biology Workbenches

2024-07-25 Thread Stojanoff, Vivian
Dear All We call your attention to the CBMS Structural Biology Workbenches that will take place in-person at Brookhaven National Laboratory, National Synchrotron Light Source II. If you don't have an active guest appointment with the Lab the deadline for registration is August 5. To participa

Re: [ccp4bb] High clash score in refinement of cryoEM structure

2024-07-25 Thread Edward Berry
To improve the clashscore you could try increasing the value of the nonbonded_weight parameter, starting at 1000 (which I understand at one time was the default in phenix.refine, but recently for me already gives a huge decrease in clashscore). Since this will be avoiding clashes at the expense

Re: [ccp4bb] Presence of negative density in Sim Omit map

2024-07-25 Thread John Bacik
I also noticed one residue looks like a Phe and there is another that may be a Lys but not a very good view of it. When doing simulated annealing its not outside the realm of possibility that it will introduce errors in other parts of the model that could in theory explain the additional red d

[ccp4bb] High clash score in refinement of cryoEM structure

2024-07-25 Thread Srivastava, Dhiraj
Hi We solved several structures of a protein (in different ligand bound form) using cryoEM. While I was able to get reasonable fewer clash score and rotamer outlier in my best data set, in other data set with poor map quality, I am getting lots of clashes and rotamers outlier. I am fixin