Re: [ccp4bb] non ccp4 question

2008-10-04 Thread Juergen Bosch
Hi Jonathan, try using the PRODRG Server with your coordinates, or alternatively run Refmac reading in the cif file for your ligand. Jürgen On 3 Oct 2008, at 14:25, Jonathan Marvin Caruthers wrote: Sorry, but I've nowhere else to turn, I hope nobody minds. In trying to model a nonyl

[ccp4bb] refmac and average B factors

2008-10-04 Thread Engin Ozkan
Hi everyone, I was in the middle of creating a Table 1 for a finished structure and was puzzled by one number. It is the average B factor, especially in the case of TLS-refined structures. In this case, the average reported by refmac in the header is the average of the B factors in the pdb

Re: [ccp4bb] refmac and average B factors

2008-10-04 Thread Juergen Bosch
Hi Engin, you are correct, you have to run TLSANL and report the corrected B- factor in your table 1. Jürgen On 4 Oct 2008, at 18:32, Engin Ozkan wrote: Hi everyone, I was in the middle of creating a Table 1 for a finished structure and was puzzled by one number. It is the average B