[ccp4bb] Refinement problems

2008-12-03 Thread Keith Romano
Hi all, I am new to the process of refinement, so excuse me in advance if I don't provide all the necessary details. I collected three data sets of a particular protein in complex with three different substrates (one protein bound to one substrate for each structure). One of the crystals

Re: [ccp4bb] Refinement problems with links between atoms in different asymmetric units in Refmac5‏

2008-07-31 Thread Eleanor Dodson
The simplest suggestion is to move molecule B by that symmetry operator! But bewate - the older REFMAC uses the LINK record differently to the PDB - it has now renamed the line as LINKR and you should check the refmac documentation to see how to set it up. Eleanor Peter Chan wrote: Good Day,

[ccp4bb] Refinement problems with links between atoms in different asymmetric units in Refmac5‏

2008-07-25 Thread Peter Chan
Good Day, This is my first post on ccp4bb, and I am seeking advice on a problem I have encountered. My crystal structure revealed a nickel ion chelated by 4 nitrogen atoms: 3 from protein chain A and 1 from chain B. A and B form dimers. The nickel was placed in the same asymmetric unit as chain