Hi Anna, Yes you can do this in Refmac by adding external restraints. If you have structural Zinc sites (Zn coordinated by 4 histidines or cysteines) you can also use PDB-REDO to generate the restraints automatically. The restraints are written to the output so you can continue using them in Refmac.
HTH, Robbie > -----Original Message----- > From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> On Behalf Of anna > anna > Sent: Tuesday, September 8, 2020 11:28 > To: CCP4BB@JISCMAIL.AC.UK > Subject: [ccp4bb] metal coordination at low resolution - restraints > > Dear all, > > quickly: is there a way to restrain metal coordination geometry (even angles) > in refmac? > > I am refining a low resolution structure (3.3A) with 2 zinc binding sites. > I am pretty sure about metal position (strong anomalous signal) and what > are the residues involved in coordination since I solved the apo-structure at > good resolution and Zn-binding does not induce huge structural variations. > However, as you can imagine, electron density is poorly defined and Refmac > gives a very distorted coordination geometry. > I noticed that in phenix it is possible to generate restraints with readyset > but > I'd like to work with refmac. > > Many thanks for your suggestions. > > Cheers, > Anna > > ________________________________ > > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
