Does this mean- if the pdb file has standard PDB link records involving HEC,
like
LINK SG CYS A 32 CAB HEM A 93 1555 1555 1.82
LINK SG CYS A 35 CAC HEM A 93 1555 1555 1.81
then refmac will look up the necessary modifications in the ccp4 dictionary?
Or do we need to tell refmac to apply those mods?
eab
On 05/15/2018 05:00 AM, Robbie Joosten wrote:
Addendum:
4qo5 actually lacks the right LINK records altogether. It will only work if you
add these by hand. Perhaps you should ask the depositors or the PDB to add the
appropriate LINK records.
Cheers,
Robbie
-----Original Message-----
From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> On Behalf Of Robbie
Joosten
Sent: Tuesday, May 15, 2018 10:51
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Problems with HEC in CCP4
Hi Eugene,
The problem is not in the HEC.cif file but with the LINKs which modify the
chemistry. These were fixed a while ago and the LINKs were added to the
CCP4 dictionary. I thought these were released already. If not, they will be
soon.
Cheers,
Robbie
-----Original Message-----
From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> On Behalf Of
Eugene
Osipov
Sent: Tuesday, May 15, 2018 10:36
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] Problems with HEC in CCP4
Dear CCP4 developers,
please fix errors with heme c dictionary file HEC.cif.
Edward Berry described this problem in detail 4 years ago:
https://www.mail-archive.com/ccp4bb@jiscmail.ac.uk/msg36393.html
This error already affects deposited entries, e.g.: 4QO5 clearly
contains errors in vynil groups of heme c.
--
Eugene Osipov
Junior Research Scientist
Laboratory of Enzyme Engineering
A.N. Bach Institute of Biochemistry
Russian Academy of Sciences
Leninsky pr. 33, 119071 Moscow, Russia
e-mail: e.m.osi...@gmail.com <mailto:e.m.osi...@gmail.com>
