Subject: | | Re: f2mtz error: problems reading reflection |
From: | | Eleanor Dodson <[log in to unmask]> |
Reply-To: | | [log in to unmask][log in to unmask], 8 Jun 2010 22:04:48 +0200572_us-ascii Hi Sean,
do the ligand and the Thr belong to the same chain, and did you check that the distance between the bonding atoms is not beyond coot's cut-off?
Tim
On Tue, Jun 08, 2010 at 11:16:03AM -0700, Sean Gay wrote: > I have used JLigand v 0.2.1 to create a link between a Thr residues and > a covalent adduct. The adduct refines well and shows up as a covalent > bond in PyMOL. However, when I'm in Coot there is no bond present > between the Thr OG1 and the ligand. I've loaded the Jligand link.lib > file [...][log in to unmask] |
Date: | | Tue, 29 Jun 2010 09:29:56 +0100 |
Content-Type: | | text/plain |
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Can you attach the first 50 lines of your hkl file?
Eleanor
Yogesh Gupta wrote:
> Dear Experts,
>
> After a new installation on Mac OS 10.6, i am getting this error (related to
> f2mtz) during the "Find SITES" step by SHELX in Autosharp.
>
> Data line--- LABO H K L FA SIGFA ALPHA
> Number of columns to be read in: 6
>
> Data line--- CTYP H H H F Q P
> Data line--- FORM '(3F4.0,2F8.2,F4.0)'
>
> $TEXT:Warning: $$ comment $$
> WARNING: Format I replaced with F
> $$
>
> FORMATTED OLD file opened on unit 1
>
> Logical name: HKLIN, Filename: SHELX/1_fa.hkl
>
>
> $TEXT:Warning: $$ comment $$
> WARNING: PROJECTNAME not assigned
> $$
>
> $TEXT:Warning: $$ comment $$
> WARNING: CRYSTALNAME not assigned
> $$
>
>
> $TEXT:Warning: $$ comment $$
> WARNING: DATASETNAME not assigned
> $$
> *** Read error
> Check FORMAT -- especially the need for REALs
> f2mtz: problems reading reflection 9
>
> f2mtz: problems reading reflection 9
>
>
> I am running ccp4-6.1.13. It looks like a FORTRAN error but do not know how
> to fix this or which file to edit particularly. SHARP otherwise running fine
> if i exclude SHELX step by feeding known sites.
>
> Thanks for your help.
>
> Yogesh
>
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