[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [ccp4bb]: What is the CCP4 (refmac5) equivalent of an omit map?

To: Dr Nicholas Keep <n.keep@mail.cryst.bbk.ac.uk>, ccp4bb@dl.ac.uk
Subject: Re: [ccp4bb]: What is the CCP4 (refmac5) equivalent of an omit map?
From: Laurent Maveyraud <Laurent.Maveyraud@ipbs.fr>
Date: Fri, 25 Jan 2002 11:32:17 +0100
Organization: CNRS-IPBS
References: <3C51279B.6102E3B9@mail.cryst.bbk.ac.uk>
Sender: owner-ccp4bb@dl.ac.uk

***  For details on how to be removed from this list visit the  ***
***          CCP4 home page http://www.ccp4.ac.uk         ***

> 
> Would people believe maps out of refmac5 after say 20 cycles omitting the coordinates of the ligand?

Hi Nick

an alternative would be to shake your model (see moleman2) by say 0.3 -
0.5 A, remove your ligand and feed it to refmac. This is enough to
remove the bias when changing a Free set (why would anybody do such an
horrible thing ! :-), and should be enough in your case. A few trials
with various change applied should help you to decide how much to shake
your model in moleman2.

hope this helps

laurent


-------------------------------------------------------------------
Laurent Maveyraud               
Groupe de Cristallographie Biologique  -  IPBS-CNRS

205, route de Narbonne       	 Tel (+33) 05 61 17 54 35
31077 TOULOUSE CEDEX        	 Fax (+33) 05 61 17 54 48
France                       	 mailto:laurent.maveyraud@ipbs.fr
-------------------------------------------------------------------

References:
- [ccp4bb]: What is the CCP4 (refmac5) equivalent of an omit map?
  - From: Dr Nicholas Keep <n.keep@mail.cryst.bbk.ac.uk>

Prev by Date: [ccp4bb]: What is the CCP4 (refmac5) equivalent of an omit map?
Next by Date: Summary [ccp4bb]: What is the CCP4 (refmac5) equivalent of an omit map
Prev by thread: [ccp4bb]: What is the CCP4 (refmac5) equivalent of an omit map?
Next by thread: RE: [ccp4bb]: What is the CCP4 (refmac5) equivalent of an omit map?
Index(es):
- Date
- Thread