[ccp4bb] modified base in DNA when using CNS

2010-07-17 Thread hongjunyu
Hi, I think I have new problems here with CNS. The structure contains a DNA with a abasic dideoxyribose(1p,2p-dideoxyribofuranose-5p-phosphate,3DR). But the pdb genetated by generated_easy.inp lose the abasic site. I used the .param and .top of 3DR on HIC-Up website. They work when the model is 3D

Re: [ccp4bb] How will I know if covalent has been formed between ligand and protein?

2010-07-17 Thread Garib Murshudov
Hi As far as I know Paul and Eugene are working very hard to make this option painlessly available to users. With the current versions of refmac and coot I would check carefully at every stage. In coot I would look at the distance berween atoms supposed to be linked (even if they are not

Re: [ccp4bb] how to tie water mols in refmac

2010-07-17 Thread Garib Murshudov
You can use harmonic restraint. There is no option on the interface. However you can create and use keyword file on the interface. In the keywords file you need to give instruction where you want to put harmonic restraints. Syntax is: for particular atom: external harmonic chain [ch] residue

[ccp4bb] Examples of electron density

2010-07-17 Thread Kay Diederichs
Dear all, as a followup to recent discussions about attachments and their underlying problems, I uploaded the figures from Bernhard Rupp's book "Biomolecular Crystallography" to the CCP4 user wiki, with permission by the author. The article is at http://strucbio.biologie.uni-konstanz.de/ccp4w