gt;>
Date: 02/08/2018 14:53 (GMT+01:00)
To: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK>
Subject: [ccp4bb] Structure solution - hexapeptide
Dear all,
I’m trying to solve a structure of a (modified) hexapeptide:
- inhouse (very decent) data up to 0.8 Angstrom
- average redunda
A particularly useful command line option in SHELXT for such cases is
-L15 to try all trigonal and hexagonal space groups. SHELXT is included
in recent CCP4 distributions and is also available with documentation
from shelx.uni-goettingen.de
George
On 02.08.2018 15:53, Aaron Finke wrote:
Hi
/~mjvanraaij
Mark J van RaaijCNB-CSICwwwuser.csic.es/~mjvanraaij
Original message From: Kristof Van Hecke
Date: 02/08/2018 14:53 (GMT+01:00) To:
CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Structure solution - hexapeptide
Dear all,
I’m trying to solve a structure of a (modified
Hi Kristof,
Direct methods/charge flipping won’t work if your data quality is poor below
~1Å. Take a look at your Rmerge, as Jeffrey mentioned. Small molecule crystals
have more stringent standards for data quality. If your Rmerge is 50% or more,
it’s probably just noise and not useful for
ISCMAIL.AC.UK] on behalf of Kristof Van
Hecke [kristofrg.vanhe...@gmail.com]
Sent: Thursday, August 02, 2018 8:53 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] Structure solution - hexapeptide
Dear all,
I’m trying to solve a structure of a (modified) hexapeptide:
- inhouse (very decent) data up to
: 03 August 2018 1:06 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Structure solution - hexapeptide
Kristof,
Just checking - have you tried SHELXT? Feeding in umerged HKL file
I appreciate that this is direct methods but the tool is pretty powerful
Also: you could find processing the data
Kristof,
Just checking - have you tried SHELXT? Feeding in umerged HKL file
I appreciate that this is direct methods but the tool is pretty powerful
Also: you could find processing the data with different tools helps…
Best wishes Graeme (who dabbles in “small" molecule stuff, too)
> On 2
Dear all,
I’m trying to solve a structure of a (modified) hexapeptide:
- inhouse (very decent) data up to 0.8 Angstrom
- average redundancy = 10
- according to the Matthews coefficient of 1.88 with 34.77 %solvent, there
should be 3 Nmol/asym
- ‘large’ unit cell of about a=54, b=54, c=12
- SG
