Re: [ccp4bb] Reprocessing images collected on an Eiger2 detector using Xia2Dials on CCP4i2's GUI

Dear Irwin, in addition to the very good suggestion by Dom, have you checked the Durin plugin for XDS is correctly installed and/or referenced when launching XDS? This is needed when working with HDF5 and NeXuS files generated from Eiger detectors at Diamond. The plugin and the basic reference

Re: [ccp4bb] the purification process of protein, used for crystallization

Hi Liuqing, I agree with what Pascal has already written and can add something from my experience. In one case I needed to purify a protein using gelfiltration to control the exact composition of the buffer before preparing for the ion exchange. The protein was only stable in high salt buffers.

Re: [ccp4bb] Invisible atoms in ligands

Hi Frank, I agree with what Tim has just posted. Personally I would not think occupancy=0, since this would mean the atom is not where you placed it (i.e. nowhere near). This could be useful if all your ligand has the same partial occupancy or, if you have multiple poses, the sum of occupancies

Re: [ccp4bb] Room temperature data collection

Hi Theresa, Diamond Light Source currently offers this capability at all of its beamlines (all equipped with Pilatus detectors). This can be performed either standard pins under controlled humidity conditions, via the HC1 (Sanchez-Weatherby et al. *Acta Cryst.* (2009). D *65*, 1237-1246

Re: [ccp4bb] How to identify unknow heavy atom??

Dear Haytham, may I address your points (although some nice hints have already come from previous replies) 1- if i have anomalous peak of unknown heavy atom, How can i identify this heavy atom in general. (different methods) To see anomalous peak I guess you have done the experiment at a

[ccp4bb] CNIO International PhD and Postdoctoral Programmes_2011 call

http://www.cnio.es/postdoc and www.cnio.es/phd http://www.cnio.es/phd -- --- Marco Mazzorana, PhD Structural Biology and Biocomputing Programme CNIO - Centro Nacional de Investigaciones Oncológicas C/ Melchor Fernández Almagro, 3, E

Re: [ccp4bb] creating new ligand cif file

by myself, or is it possible to take just the output files and put them into refmac.? And if I have to define the geometric restraints, how to do this? Thanks, Paul -- --- Marco Mazzorana, PhD Structural Biology and Biocomputing

Re: [ccp4bb] protein purity in SAXS

another dataset at different concentration, essentially because of radiation damage issues. Hope these advices may help you. Regards, Marco --- Marco Mazzorana, PhD Structural Biology and Biocomputing Programme CNIO - Centro Nacional

Re: [ccp4bb] insoluble ligand

Dear Simon, DMSO concentrations lower than 5% usually do not alter crystallizability of a protein. In case you want to avoid this solvent may I suggest you trying out two methods that worked for me. 1. If you grow crystals in PEGs or similar molecules you might try to solubilize the compound in a