What is the relationship between the molecules in the spacegroups - it
seems likely that in the bigger cell there is a NC translation of
~(1/2,y,z)? ? (A2 ~ twice a1) That can be checked by the native
Patterson..
If so that gives a class of significantly weaker reflections for h odd, and
that
comes out.
Good luck!
Herman
-Original Message-
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Patrick
Loll
Sent: Saturday, April 27, 2013 12:32 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] refinement hanging--what am I missing?
Responding to a couple
herman.schreu...@sanofi.com wrote:
I would process or expand the data to P1, also expand your pdb file to P1 and
refine in P1 to see what happens. I would also run Phaser or some other
molecular replacement program on the P1 data to see what comes out.
process or expand? I don't understand
hanging--what am I missing?
herman.schreu...@sanofi.com wrote:
I would process or expand the data to P1, also expand your pdb file to P1 and
refine in P1 to see what happens. I would also run Phaser or some other
molecular replacement program on the P1 data to see what comes out.
process
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Hash: SHA1
Hi Ed,
just FYI: while this does not apply in the ccp4/mtz world, the fact
you might be missing is that in some refinement environments merging
is carried out by the refinement program so that the actual data can
be kept unmerged and e.g. the
Hi all,
Here is a problem that's been annoying me, and demanding levels of thought all
out of proportion with the importance of the project:
I have two related crystal forms of the same small protein. In both cases, the
data look quite decent, and extend beyond 2 A, but the refinement stalls
Pat,
Try TLS - I usually don't invoke it at this type of resolution but in
one case I saw it make a surprisingly significant improvement.
I would also be tempted to put the structures through Arp/wArp and see
if it lowers the R-free any more - rightly or wrongly I view this as the
lowest
Responding to a couple of questions from Ethan, Charlie, and Phil:
Ethan: Using the default bulk solvent modeling in Phenix; no selenium, but I'll
double-check wavelengths as a sanity check for scattering factors (but several
other native data sets from the same synchrotron trip refined
board [CCP4BB@JISCMAIL.AC.UK] on behalf of Patrick Loll
[pat.l...@drexel.edu]
Sent: Saturday, April 27, 2013 12:38 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] refinement hanging--what am I missing?
Hi all,
Here is a problem that's been annoying me, and demanding levels of thought all
out
] refinement hanging--what am I missing?
Responding to a couple of questions from Ethan, Charlie, and Phil:
Ethan: Using the default bulk solvent modeling in Phenix; no selenium, but
I'll
double-check wavelengths as a sanity check for scattering factors (but
several other native data sets from
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