Re: [ccp4bb] data reduction

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: Problem with TLS
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2009-10-29

Next message:
Subject: Re: Problem with TLS
From: Pavel Afonine PAfonine {- at -} LBL {- dot -} GOV
Date: 2009-10-29

Subject: Re: data reduction
From: Zbyszek Otwinowski zbyszek {- at -} WORK {- dot -} SWMED {- dot -} EDU
Date: 2009-10-29

Dear Eleanor,

Even if Denzo, Scalepack and HKL suite have been extensively developed,
their file formats have not changed in many years. However, there are
intermediate programs between Scalepack and structure solution ones that
can potentially be a source of problem. For example, ctruncate for some
time was rejecting centrosymmetric reflections when fed Scalepack output.
In this case, the error message suggests that the problem may be related
to asymmetric unit transformations, but, as stated earlier, Scalepack has
not changed the asymmetric unit it outputs. So I doubt the problem lies in
Scalepack as such.
Zbyszek Otwinowski

> Can you send a bit of your scalepack unmerged data - that would allow us
> to check format and pointless behavior..
>
> It sounds a bit like a scalepack problem though..
> Eleanor
>
> Alexandra Deaconescu wrote:
>> Dear all:
>>
>> I am trying to solve a structure from apparently a hexagonal crystal.
>> I indexed and scaled data in P6 in Scalepack (with merging) then used
>> Scalepack2mtz (with ensure unique reflections and add Rfree as well as
>> the truncate procedure), and then attempted to run molecular
>> replacement with Phaser. Now the problem appeared - Phaser immediately
>> quits with the following error message "FATAL RUNTIME ERROR:
>> Reflections are not a unique set by symmetry". I do not understand
>> this at all.
>>
>> I also tried running scalepack using the NO MERGE macro as people have
>> indicated earlier on this bb (thank you again!, I also checked the
>> scl.in that is written out and it had the NO MERGE statement), and
>> then tried to run pointless to verify the spacegroup but the program
>> complained the reflections are merged (that is impossible, I checked
>> the number of reflections in the unmerged and merged files and they
>> were different as one would expect). I repeated the procedures several
>> times and I always get the same errors. I can't make any sense of this
>> and I can't move forward. Any ideas?
>>
>> Many thanks,
>> Alex
>>
>>

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: Problem with TLS
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2009-10-29

Next message:
Subject: Re: Problem with TLS
From: Pavel Afonine PAfonine {- at -} LBL {- dot -} GOV
Date: 2009-10-29