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Subject:

Re: 2Theta data set solving problem

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Date:

Wed, 10 Apr 2013 07:06:39 +0000

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Dear Navin,

Maybe a little more explanation: the merging of different runs is done by the scaling program. There is nothing special with different 2theta angles, the only thing is that the scaling program should know about it for applying absorption corrections etc. This is handled automatically and should not require user intervention.

For XSCALE you can read in multiple HKL files, for scala/aimless, as Tim pointed out, you first have to combine the different mtz files into one. Scale/aimless should also automatically detect the different runs.

Best,
Herman 

-----Original Message-----
From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of Tim Gruene
Sent: Tuesday, April 09, 2013 6:37 PM
To: [log in to unmask]
Subject: Re: [ccp4bb] 2Theta data set solving problem

-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1

Hello Navin,

what happens when you read them both into pointless, followed by aimless? Once processed, the data should scale irrespective of the 2theta. If they don't they might be indexed differently, but pointless would fix this.

Best,
Tim

On 04/09/2013 06:15 PM, navin narayanan wrote:
> hello everybody, Thank you for all your suggestions. I am able to 
> process the 2 data sets separately. But the problem is that I dont 
> have an idea as to how can i merge the 2 data sets with different 
> 2theta values.
> 
> 
> On Tue, Apr 9, 2013 at 5:48 PM, <[log in to unmask]>
> wrote:
> 
>> ** Dear Navin,
>> 
>> As others have pointed out, it is not clear where your problem 
>> exactly lies: Are you not able to process the 2theta=20 run, or are 
>> you not able to merge it with the 2theta=0 run? Anyways, I and 
>> others have had similar problems with merging high and low resolution 
>> runs, see a very recent thread below:
>> 
>> [log in to unmask]" target="_blank">http:[log in to unmask]
>> 
>> In my case, Scala would fail with low redundancy data or when there 
>> are too few reflections in common between both runs. What worked for 
>> me is to process with XDS and scale with XSCALE. For this you can use 
>> the autoProc procedure of global phasing, or teh
>> Xia2 pipeline which seems to be part of CCP4. Using one of these 
>> pipelines will probably also solve your problem if you are not able 
>> to process the swing-out run.
>> 
>> Good luck! Herman
>> 
>> ------------------------------ *From:* CCP4 bulletin board 
>> [mailto:[log in to unmask]] *On Behalf Of *navin narayanan
>> *Sent:* Tuesday, April 09, 2013 1:49 PM *To:* [log in to unmask] 
>> *Subject:* [ccp4bb] 2Theta data set solving problem
>> 
>> Hello everybody,
>> 
>> We have a diffraction data set from home source with 2theta at 20deg. 
>> But we are not able to solve the data set using CCP4 suite. The 
>> software is picking up only the lower resolution data but not the 
>> higher resolution data points. Also we are not able to merge data two 
>> sets, one with 2theta at 0deg and the other with 2theta at 20deg. Is 
>> there anyway to solve the data. Any help will be truly appreciated. 
>> Thank you in advance.
>> 
>> 
>> 
>> Navin V Narayanan
>> 
>> 
> 

- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

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