Re: [ccp4bb] Ligand chirality error

2012-01-30 Thread Eleanor Dodson
ck! Herman From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Debajyoti Dutta Sent: Friday, January 27, 2012 8:25 AM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Ligand chirality error

Re: [ccp4bb] Ligand chirality error

2012-01-27 Thread Paul Emsley
On 27/01/12 09:45, herman.schreu...@sanofi.com wrote: Does this also update the cif dictionary, or stays the change inside coot? It stays within Coot. It does not update the cif dictionary - IMHO, that would be a Bad Thing - maybe you are just experimenting. It creates new set of restraints

Re: [ccp4bb] Ligand chirality error

2012-01-27 Thread Herman . Schreuder
] Ligand chirality error On 27/01/12 07:25, Debajyoti Dutta wrote: > > > > How to check the presence of improper chirality of a fitted ligand. With Coot, Validate -> Incorrect Chiral Volumes > Is there any way to get rid of such error. Extensions -> Modelling -> Invert this Chiral Centre. Paul.

Re: [ccp4bb] Ligand chirality error

2012-01-27 Thread Paul Emsley
On 27/01/12 07:25, Debajyoti Dutta wrote: How to check the presence of improper chirality of a fitted ligand. With Coot, Validate -> Incorrect Chiral Volumes Is there any way to get rid of such error. Extensions -> Modelling -> Invert this Chiral Centre. Paul.

Re: [ccp4bb] Ligand chirality error

2012-01-27 Thread Herman . Schreuder
sa. Good luck! Herman From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Debajyoti Dutta Sent: Friday, January 27, 2012 8:25 AM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Ligand chira