Robbie - could that be added to the distributed dictionaries? Zn binding is common and at low resolution distance restraints are not enough.. Eleanor
On Tue, 8 Sep 2020 at 10:33, Robbie Joosten <robbie_joos...@hotmail.com> wrote: > 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/ > ######################################################################## 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/
