horombic lattice.
D
From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Dom Bellini
[dom.bell...@diamond.ac.uk]
Sent: 03 October 2013 08:21
To: ccp4bb
Subject: Re: [ccp4bb] Fwd: [ccp4bb] Fwd: [ccp4bb] expanding reflections from
C2221 to P21
QUICK ERRATUM
Sorry W, I forgot a v
: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Ethan A Merritt
[merr...@u.washington.edu]
Sent: 03 October 2013 00:53
To: ccp4bb
Subject: Re: [ccp4bb] Fwd: [ccp4bb] Fwd: [ccp4bb] expanding reflections from
C2221 to P21
On Wednesday, 02 October, 2013 17:31:06 wtempel wrote:
> Tim,
sage ------
> From: Tim Gruene
> Date: Wed, Oct 2, 2013 at 4:13 PM
> Subject: Re: [ccp4bb] Fwd: [ccp4bb] expanding reflections from C2221 to P21
> To: wtempel
> Cc: CCP4BB@jiscmail.ac.uk
>
>
> Dear W.,
>
> if P21 is a proper subgroup of C2221, scaling a P21 data se
do this.
HTH
D
From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of wtempel
[wtem...@gmail.com]
Sent: 02 October 2013 22:31
To: ccp4bb
Subject: [ccp4bb] Fwd: [ccp4bb] Fwd: [ccp4bb] expanding reflections from C2221
to P21
Tim,
I agree with your
P21 with
properly transfered free flags. I just do not know how to accomplish that
transfer.
W.
-- Forwarded message --
From: Tim Gruene
Date: Wed, Oct 2, 2013 at 4:13 PM
Subject: Re: [ccp4bb] Fwd: [ccp4bb] expanding reflections from C2221 to P21
To: wtempel
Cc: CCP4BB@jiscmail.ac.uk
-
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
Dear W.,
if P21 is a proper subgroup of C2221, scaling a P21 data set in C2221
would try to make non-equivalent reflections equal, would it not? I
would reintegrate the data in the correct point group and scale in the
correct space group.
Best,
Tim
Hello Appu and Boaz,
my suspicion arises from failure to refine (as in reducing crystallographic
R-factor from the 40%s) a related, virtually isomorphous crystal structure
in the original C2221 setting. Scaling statistics are very nice even in
C2221. If I drop the symmetry to P21, the R-factor drop
Thanks, Randy.
Molrep must be failing due to some other flaw in my procedure, as it
clearly uses the P21 cell, as evidenced by the output CRYST1 and ViewHKL in
qtRView of ccp4i.
Can you suggest any alternative procedures that would expand that
C-centered data set into the primitive setting?
W.
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