Re: [ccp4bb] Problem with MolRep

2017-02-08 Thread Sudipta Bhattacharyya
Dear Madhurima, More information is needed regarding data processing/scaling, initial space group, NCS etc...Then the community can help you better. Anyway, I hope the crystal you got and collected the data are your target protein's...How sure you are you? How purified your sample is? Did you diss

[ccp4bb] Twilight 2016 update

2017-02-08 Thread Bernhard Rupp
Dear Fellows of the Map, Chris Weichenberger has now compiled the 2016 Twilight-1 (small molecule ligand) data. Full data up to Jan 2017 as well as annual updates are available from the Twilight page. http://www.ruppweb.org/twilight/default.htm As always, 1. this is an automated

Re: [ccp4bb] AW: [ccp4bb] Composit omit map vs. ligand

2017-02-08 Thread Nicholas Larsen
I agree with Herman about shorter soak. In addition, if your crystals can tolerate any change in pH, you can slow your reaction down by tweaking this parameter. Another thing you should think about is the kinetics of the reaction, especially the rate limiting step. If the rate limiting step is p

[ccp4bb] AW: [ccp4bb] Composit omit map vs. ligand

2017-02-08 Thread Herman . Schreuder
Dear Petr, Another possibility is that your very good substrate got turned over by the enzyme and that the 5 atoms with good electron density you see is all that is left. When you know the enzymatic reaction, this is easy to check. If this is the case, you should try a short soak (5-30 minutes)

Re: [ccp4bb] Composit omit map vs. ligand

2017-02-08 Thread Kay Diederichs
Dear Petr, if I understand correcty, the mFo-DFc density (1) shows almost nothing, but the 2mFo-DFc (2) as well as the composite omit map (3) show the ligand? As you say, the apparent contradiction between (1) versus (2)&(3) is unexpected. One explanation could be that the Fc are simply too b

[ccp4bb] Postdoc Long-wavelength crystallography

2017-02-08 Thread Armin Wagner
Postdoctoral Research Associate - Beamline I23 (deadline 5th March 2017) Beamline I23 at Diamond Light Source is a unique facility for in-vacuum long-wavelength macromolecular crystallography (MX). It is optimised for native phasing experiments and identification and location for lighter element

[ccp4bb] Composit omit map vs. ligand

2017-02-08 Thread Petr Kolenko
Dear colleagues, we have a dataset with potential enzyme:ligand complex at 2.2 AA resolution. The ligand is very good substrate for the enzyme, we used soaking. We do not see the ligand in the regular difference electron density, only five out of twenty atoms. However, the ligand placed at th