Re: [ccp4bb] sfall bug?

2015-07-06 Thread Minglei Zhao
Maybe something to do with the SCALE tag? Minglei > On Jul 6, 2015, at 11:02 PM, Jens Kaiser wrote: > > Eleanor, > Thanks for the suggestion. I changed atom numbers to 1 and 2 and > residue numbers to 1 and 2. The behavior is identical. > > Thanks! > > Jens > > On Tue, 2015-07-07 at 06:48

Re: [ccp4bb] sfall bug?

2015-07-06 Thread Jens Kaiser
Eleanor, Thanks for the suggestion. I changed atom numbers to 1 and 2 and residue numbers to 1 and 2. The behavior is identical. Thanks! Jens On Tue, 2015-07-07 at 06:48 +0100, Eleanor Dodson wrote: > I wonder if this is due to the late residue number. Could you try > again reducing that to so

Re: [ccp4bb] sfall bug?

2015-07-06 Thread Eleanor Dodson
I wonder if this is due to the late residue number. Could you try again reducing that to something smaller. I seem to remember SFALL stores a flag to recall which residue contributed to which density and there could be a limit on its size. Will test when I get near a working system Eleanor On 6 J

[ccp4bb] Peptide synthesis

2015-07-06 Thread KL Ho
Dear All, I would like to co-crystallise short cyclic peptides ~10 residues with viral particles. I am not quite trust about the quality of the peptide that I am using now. Do you have any good peptide manufacturer to recommend? Any successful story (paper) can I refer to? Thanks. Best wishes, hk

Re: [ccp4bb] phenix.refine error

2015-07-06 Thread Nigel Moriarty
Yamei You should ask questions about Phenix on the PhenixBB http://www.phenix-online.org/mailman/listinfo/phenixbb. You problem arises because you also need to supply the data_link.cif (most likely file name). Contact me directly if you need more help. Cheers Nigel --- Nigel W. Moriarty Build

[ccp4bb] sfall bug?

2015-07-06 Thread Jens Kaiser
All, We seem to have stumbled upon a problem in sfall. The two attached pdb files are nearly identical, except the coordinates and b-factors for the two atoms are swapped. When calculating Fs with sfall, we get drastically different mtz files. Upon calculating the corresponding Fcalc maps, it see

Re: [ccp4bb] paired refinement

2015-07-06 Thread Tim Gruene
Dear Eric Karg, if you want to cut the resolution by only a few tenth of A, it is sufficient to simply cut the resolution, e.g. within the refinement program. If the data you want to exclude are quite some part of the data, e.g. 30% or more, I would probably reprocess and rescale to be on the safe

Re: [ccp4bb] paired refinement

2015-07-06 Thread Eric Karg
Thank you for all your comments! I think it would be great to have the "paired refinement" implemented in future updates of refinement programs. Coming back to my original questions: if I have overestimated the high resolution cutoff, what is the correct procedure to refine against lower resol

Re: [ccp4bb] Improving MR map contrast

2015-07-06 Thread Boaz Shaanan
Hi Rhys, Just to add onto Herman's suggestions: filling space with waters/atoms is actually what Arp-wArp is doing in the process of building the model. Perhaps you could also try that?  Cheers,             Boaz     Boaz Shaanan, Ph.D. Dept. of Li

[ccp4bb] AW: [ccp4bb] Improving MR map contrast

2015-07-06 Thread Herman . Schreuder
Dear Rhys, what you are trying to do is at the edge of what is possible and you may, or may not succeed. It will also depend on the percentage solvent in your crystals. The more solvent, the better the chances. What I would do is to automatically add a lot of water, to fill features of the unkn

[ccp4bb] Improving MR map contrast

2015-07-06 Thread Rhys Grinter
Hi All, I recently obtained a molecular replacement solution for a 100kDa protein I'm working on, using an ensemble of low sequence identity models for around 1/4 of the protein into 2.6A data. I got initial Tfz scores of around 8.2 (LLG of 100 or so), which I improved to 14 (LLG 350) which manual