Re: [ccp4bb] problems with molprobity in coot

2010-04-10 Thread Thomas Cleveland
Rongjin, It does look like you have the same problem I did. I was never totally able to figure it out completely. First of all, it was only a problem with some PDB files and not others. Modifying generic_objects.py (i.e., change the line "if (reduce_status):" to "if (True):" ) as suggested by P

Re: [ccp4bb] Does the substrate has access to the active site?

2010-04-10 Thread xaravich ivan
Hi, I am assuming the enzyme is not active, or by substrate you do not mean the actual substrate, may be an analogue. The substrate might be converted into product and the leave through the channel and you will not find anything bound to it. But I think you have taken care of that. On Fri, Apr 9

Re: [ccp4bb] phosphate v sulfate

2010-04-10 Thread Jim Pflugrath
One might also check the pH of your crystal and the number of hydrogen bond donors from the putative sulfate (zero?) or the putative phosphate (non-zero). I'm alluding to the structures of the sulfate-binding protein and the phosphate-binding protein from Quiocho's group. Jim _ From: CC

Re: [ccp4bb] phosphate v sulfate

2010-04-10 Thread Dhirendra K Simanshu
Hello, Thanks for this interesting poll! I have had similar doubt couple of times in the recent past. I think in the absence of anomalous signal for confirming presence of phosphate or sulphate, I would prefer to assign the electron density to the one which is present in higher concentration in th

[ccp4bb] phosphate v sulfate

2010-04-10 Thread wtempel
Dear colleagues, I would like to poll the community on the prevailing practice of distinguishing between phosphate and sulfate in their structures. Suppose all of the following apply: 1) a well contoured tetrahedral density in your model-phased 2Fo-Fc map in the active site of your kinase or GTPase

Re: [ccp4bb] freezing crystals grown in isopropanol condition

2010-04-10 Thread Patrick Shaw Stewart
Chris Isopropanol is said a very good precipitant but it's unpopular because it's so difficult to harvest crystals However there's a very convenient way to grow and harvest crystals in isopropanol using Vapor Batch plates. Basically you set up microbatch-under-oil drops containing all the ingred