Thanks once again for all the suggestions. I managed to do it.
Best regards,
Catarina Silva
On Fri, Aug 5, 2011 at 4:57 PM, Pavel Afonine pafon...@gmail.com wrote:
Hi,
On Fri, Aug 5, 2011 at 5:27 AM, Rachel Kramer Green
kra...@rcsb.rutgers.edu wrote:
**
(...)
There are three ways to
Dear Catarina,
When TLS is involved in refinement using a script, the keyword tlsout
addu should be added to produce a coordinate file containing the full B
factor. The latest REFMAC interface (in CCP4i) has a button Add TLS
contribution to XYZOUT in the folder of TLS Parameters which will
Hi,
On Fri, Aug 5, 2011 at 5:27 AM, Rachel Kramer Green kra...@rcsb.rutgers.edu
wrote:
**
(...)
There are three ways to convert file so it contains full B factors:
(...)
in fact, more:
4. The command
phenix.tls model.pdb combine_tls=true
will combine TLS from PDB file header with
Dear all,
I am trying to deposit a pdb containing TLS groups. PDB instructions states:
As we have mentioned on the start page for autodep, entries refined using
REFMAC with TLS parameters must now contain the full B-factor in ATOM/HETATM
records, with the TLS contribution coded into ANISOU
] On Behalf Of Catarina
Silva
Sent: Wednesday, August 03, 2011 12:47 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] TLS and ANISOU/RESIDUAL B-FACTORS - doubt
Dear all,
I am trying to deposit a pdb containing TLS groups. PDB instructions states:
As we have mentioned on the start page for autodep, entries
Subject: Re: [ccp4bb] TLS and ANISOU/RESIDUAL B-FACTORS - doubt
Hi Catarina ,
For your final refmac refinement job, you need to include
the keyword
TLSO ADDU
to have the TLS contribution added to the residual B-factors.
This keyword can also be set from the recent version of the ccp4i
GUI
.; CCP4BB@JISCMAIL.AC.UK
Subject: RE: [ccp4bb] TLS and ANISOU/RESIDUAL B-FACTORS - doubt
Just wondering: wouldn't running tlsanal on the final refmac output as Catarina
has it now put the true aniso record straight?
Cheers,
Boaz
Boaz Shaanan, Ph.D.
Dept. of Life Sciences
Ben
@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] TLS and ANISOU/RESIDUAL B-FACTORS - doubt
Hi Catarina ,
For your final refmac refinement job, you need to include
the keyword
TLSO ADDU
to have the TLS contribution added to the residual B-factors.
This keyword can also be set from the recent version
