]
Gesendet: Donnerstag, 2. Juli 2015 15:48
An: Schreuder, Herman RD/DE; CCP4BB@JISCMAIL.AC.UK
Betreff: RE: [ccp4bb] Rfree below Rwork
Hi Herman,
While you're correct regarding increase in number of entities in the asu upon
lowering the symmetry, you're not correct for specific case of R32. One
[mailto:oganesy...@medimmune.com]
*Gesendet:* Donnerstag, 2. Juli 2015 15:48
*An:* Schreuder, Herman RD/DE; CCP4BB@JISCMAIL.AC.UK
*Betreff:* RE: [ccp4bb] Rfree below Rwork
Hi Herman,
While you’re correct regarding increase in number of entities in the
asu upon lowering the symmetry, you’re
[mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
herman.schreu...@sanofi.com
Sent: Wednesday, July 01, 2015 7:34 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] AW: [ccp4bb] Rfree below Rwork
Dear Boaz,
One can equally well describe a R32 crystal with one molecule in the asymmetric
unit as P1 and 6
, July 02, 2015 10:03 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] AW: [ccp4bb] Rfree below Rwork
Hi Herman and Boaz,
in the trigonal setting R32 (not in the hexagonal setting H32), the unit cell
in R32 contains 6 copies. If you take the whole R32 unit cell as a P1 cell, you
would have 6
Dear Smith,
when you expand to P1, pointless should suggest the space group you
expanded from, unless you fiddled with the data after expansion.
Regards,
Tim
On 07/01/2015 04:43 AM, Smith Liu wrote:
If both the PDB and mtz for the pdb have been assigned to P1 space group for
some reason, can
: 972-8-647-2220Skype: boaz.shaanan
Fax: 972-8-647-2992 or 972-8-646-1710
From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Eleanor Dodson [eleanor.dod...@york.ac.uk]
Sent: Tuesday, June 30, 2015 8:55 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Rfree below Rwork
I
*
--
*From:* CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Eleanor
Dodson [eleanor.dod...@york.ac.uk]
*Sent:* Tuesday, June 30, 2015 8:55 PM
*To:* CCP4BB@JISCMAIL.AC.UK
*Subject:* Re: [ccp4bb] Rfree below Rwork
I suppose if I
] Im Auftrag von Boaz
Shaanan
Gesendet: Mittwoch, 1. Juli 2015 12:10
An: CCP4BB@JISCMAIL.AC.UK
Betreff: Re: [ccp4bb] Rfree below Rwork
Just wondering about Eleanor's interesting remark: would the Rf Rw go as low
as reported by Wolfram (0.22) in case of a wrong space group?
Boaz
Boaz Shaanan
[mailto:CCP4BB@JISCMAIL.AC.UK] *On Behalf Of *
wtempel
*Sent:* Tuesday, June 30, 2015 18:59
*To:* CCP4BB@JISCMAIL.AC.UK
*Subject:* [ccp4bb] Rfree below Rwork
Hello,
my question concerns refinement of a structure with 6-fold NCS (local
automatic restraints in REFMAC) against 2.8 A data
. It will also reindex
your mtz.
Best,
Herman
Von: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] Im Auftrag von Smith Liu
Gesendet: Mittwoch, 1. Juli 2015 04:43
An: CCP4BB@JISCMAIL.AC.UK
Betreff: Re: [ccp4bb] Rfree below Rwork
If both the PDB and mtz for the pdb have been assigned to P1 space
If both the PDB and mtz for the pdb have been assigned to P1 space group for
some reason, can this lead to Rwork higher than Rfree during refinement?
If after converting my PDB and mtz to P1 space group, and I have forgotten what
is the original space group for my PDB and mtz before
Dear Wolfram,
I have a perhaps optimistic view of the effect of high-order NCS
on Rfree, in the sense that I don't view it as a problem. People
have agonised to extreme degrees over the difficulty of choosing a
free set of reflections that would produce the expected gap between
Rwork and
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of wtempel
Sent: Tuesday, June 30, 2015 18:59
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] Rfree below Rwork
Hello,
my question concerns refinement of a structure with 6-fold NCS (local automatic
restraints in REFMAC) against
I suppose if I was the referee for this structure and your FreeR is so
close to the Rfactor I would ask you to ensure you had the right space
group - is the 6 fold NCS actually 2 fold NCS with a crystallographic 3
fold..
Cases occur where R32 is indexed as C2..
Certainly if the Rfree set is
bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Eleanor
Dodson
Sent: Tuesday, June 30, 2015 1:55 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Rfree below Rwork
I suppose if I was the referee for this structure and your FreeR is so close to
the Rfactor I would ask you to ensure you
Hello,
my question concerns refinement of a structure with 6-fold NCS (local
automatic restraints in REFMAC) against 2.8 A data. The size of my free set
is 1172 selected in thin resolution shells (SFTOOLS) and corresponding to
4.3 % of reflections.
A refmac run of 10 cycles of TLS and 10 cycles of
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