Sorry - my bad memory and mis-reading the manual...
Harry
--
Dr Harry Powell
Chairman of European Crystallographic Association SIG9 (Crystallographic
Computing)
> On 10 Jan 2018, at 21:30, Phil Evans wrote:
>
> I don’t think Pointless can (or should) read .x files - they have to go into
> sc
I don’t think Pointless can (or should) read .x files - they have to go into
scalepack as that sorts out various things in the data. Pointless can read
unmerged .sca files from scalepack, but they can’t be (properly) scaled in
Aimless
Phil
> On 10 Jan 2018, at 21:11, CCP4BB
> <193323b1e61
Hi Peter
No, don't bother scaling in hkl2000.
Just take the .x files and read them into Pointless directly - it should
auto-detect the file type and any output reflection file from it will be in MTZ
format. Then Aimless can do the scaling.
See the manual, e.g.
https://www.mrc-lmb.cam.ac.uk/
Just to be absolutely clear about my approach to doing this, I should scale in
HKL2000 as an unmerged set, and then take the unmerged scalepack, convert to
mtz and run through pointless?
Also, would taking my current mtz (which is a merged dataset) work using the
reindex program in CCP4? Are t
Thanks Paul -
Peter, in that case I think you can just read the data into pointless and
it will suggest possible spacegroups and the appropriate reindexing.
eleanor
On 10 January 2018 at 11:07, Paul Emsley wrote:
> On 10/01/2018 10:58, Eleanor Dodson wrote:
>
>> Yes - that is possible, but need
Yes - that is possible, but need more information. Are the files unmerged
data?
Eleanor
On 10 January 2018 at 03:34, Peter Hsu wrote:
> Dear all,
>
> Looking to get some advice on reindexing an old dataset. I recently solved
> a structure of reasonable resolution at ~3A in C2. I had an old datas
Dear all,
Looking to get some advice on reindexing an old dataset. I recently solved a
structure of reasonable resolution at ~3A in C2. I had an old dataset at 4A in
P213 that I never got a MR solution with until I solved the structure of it at
3A. I've recently gone back to to this and managed
