Re: [ccp4bb] "reset" a structure before re-refinement

2017-08-19 Thread James Holton
Yes, B factors are indeed a super-absorbent sponge for model bias. Best to re-set those before re-refinement. But you should also do something with the coordinates, and probably the occupancies too. My jiffy to add to Graeme's list of options is this script: http://bl831.als.lbl.gov/~jamesh/

Re: [ccp4bb] positive density near asparagine

2017-08-19 Thread Tristan Croll
If I've got the site right (the equivalent to Asn833 in your image would be Asn858 in 3rjo?) then the first thing I'd be checking is if you have an unmodelled tail or loop that could be interacting here across a symmetry interface. The dramatic kink in the helix there looks like an asparagine,