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 wrote:
> Hi,
>
> On Fri, Aug 5, 2011 at 5:27 AM, Rachel Kramer Green <
> kra...@rcsb.rutgers.edu> wrote:
>
>> **
>> (...)
>>
>>
>> There are three ways to c
Hi,
On Fri, Aug 5, 2011 at 5:27 AM, Rachel Kramer Green 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 'residual' B from ATOM
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
: 972-8-647-2992 or 972-8-646-1710
>
>
>
>
>
>
> From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Miller,
> Mitchell D. [mmil...@slac.stanford.edu]
> Sent: Wednesday, August 03, 2011 11:14 PM
> To: CCP4BB@JISCMAIL.AC.UK
>
Mitchell D.; 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 Li
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 of the ccp4i
G
B@JISCMAIL.AC.UK] 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 t
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 recor
