Before any further attempts you must check that the crystals have the same unit
cell volume. I usually do this using matthewscoeff from the GUI
( By the way why isn't the volume automatically written into the mtz header
asap!!!)
If the cell volumes differ by as much as 5% no reindexing or any
Hi, Micheal:
Thank you for your comments. I am getting to know where is the problem.
Sorry that I did not give the information of my datasets in details.
Here are the answears of the some of the concerns:
> 1) putative space group?
P2 or P21.
> 2) observed resolution
50 - 1.5 A
> 3) how big w
Uma,
Before this discussion goes much further, you need to provide more details:
1) putative space group?
2) observed resolution and diffraction anisotropy?
3) how big was the crystal and what was its shape? Was the crystal split?
4) were the data sets taken at different points on the crystal?
Dear All:
Thank you very for your comments and advices. '
I am getting to know why are the problems. And will try again.
I appreciate you all for your inputs
regards
Uma
On Thu, Aug 2, 2012 at 4:11 AM, Phil Evans wrote:
> An earlier post said the point-group is P2, and these reported cells d
An earlier post said the point-group is P2, and these reported cells do not
quote the beta angles: what are these angles?. In the monoclinic system it is
possible to have two closely-similar alternative cells in certain special
cases, and if the crystals have been indexed differently this could
> The unit cells is slightly different from each other. For example,
one has
> a/b/c @ 79/126/83. The other has a/b/c @ 84/127/90.
Although they are
> collected from the same crystal.
This is very substantial difference and with unit cell expanding by ~20%
one would expect scaling problems. Try
Hi Uma,
I've used HKL2000 to combine datasets from different crystals, so it's
definitely possible to do so (although depending on the data volume it
may be better to deal with scalepack directly).
There are two things that you don't mention about your data - the
(approximate) resolution, an
I notice one thing with my data sets.
The unit cells is slightly different from each other. For example, one has
a/b/c @ 79/126/83. The other has a/b/c @ 84/127/90. Although they are
collected from the same crystal.
Is this the reason that I can't index both with same parameter in HKL? And
subseq
Hi
I don't think Phil or I are saying that HKL is not a good tool to use
in this case - but
(*) I develop Mosflm, so I have a certain bias.
(*) As far as Pointless and Aimless are concerned, to get the best
out of them you need to have some geometrical information that the
authors of HKL
Hi Umu,
apart from the other suggestions: you could also give autoPROC
(www.globalphasing.com and proc-deve...@globalphasing.com) a try -
which should deal with such a scenario automatically ... if the image
headers are correct ;-)
Please let us know, if you want more details off-list ...
Cheers
Please correct me if I am wrong:
The HKL is not good to combine multiple data sets, even they are come from
the same crystal?
With HKL, I also tried this way:
Index, integrate each data set individually, they all have the same space
group.
Then scale them together.
Still, the graph from scale o
Note that neither Aimless nor Scala will do a particularly good job at scaling
data from Denzo or Scalepack, since the output files from Scalepack are missing
essential geometrical information. They work well with data from Mosflm or XDS
(or Saint) (although AFAIK the XDS & Saint scaling program
Hi
I'd process (i.e. index, refine, integrate) each data set
individually, check that (at least) they all have the same crystal
system, then combine the datasets using Pointless. Then scale with
Aimless.
Of course, I'd use Mosflm/Pointless/Aimless rather than HKL, but
that's another que
The data sets were collected from the same crystal by "scan" collecting 40
frames from each section. The space group of this crystal is P2.
My guess that I may have to index and integrate each set indivadually, and
then scale them together.
Thanks
Uma
On Wed, Aug 1, 2012 at 9:01 AM, Machius, Mi
Dear All:
I collected 5 data sets from one crystal and would like to process them
together.
Here is how I did:
In HKL2000, load the all data sets. "Index" each set. When I try
"Intergrate", the program automatically go through the whole data sets
there, and do not go through.
I then process dat
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