Just to be clear, Phaser does not require the reflections to be in a
standard asymmetric unit, only that they are unique (as the error message
thrown says).
Airlie
On Jun 27 2012, Eleanor Dodson wrote:
> I suspect you didn't request the FreeR assignment on the TRUNCATE
> interface? This calls amongst other programs, CAD and CAD makes sure that
> the reflection list is unique and that it is in a standard asymmetric
> unit. Most people do it by default so don't hit these problems... I
> suggest you just run CAD (on the reflection utilities) and select - input
> all observations , then try again with the output mtz. All that will have
> happened is that the reflections are now assigned to a standard
> asymmetric unit and sorted. Eleanor On 26 Jun 2012, at 22:21, Steiner,
> Roberto wrote:
>
>> Don't know where the exact problem is. However, it is definitely
>> possible to use a Crysalis-Scala-Truncate-Phaser pipeline without
>> runtime errors. I have done a few times. I am sure you will be able to
>> get help from Agilent people. If not, feel free to get back to me.
>>
>> Best
>> Roberto
>>
>>
>> On 26 Jun 2012, at 18:34, <Stephen Carr> wrote:
>>
>>> Dear CCP4bb
>>>
>>> I have collected a data-set using the supernova x-ray generator from
>>> Agilent and taken the mtz file generated by the data processing
>>> software in crysalis pro forward for structure solution. The data
>>> collection was straight forward and the software seemingly processed
>>> the data successfully - space-group P2221, overall Rmerge 9%, I/sigmaI
>>> 11, redundancy 4.5 etc. Truncate converted the intensities to structure
>>> factors with no problems, but when I tried to use the data for
>>> molecular replacement with Phaser it produced the following error:
>>>
>>> FATAL RUNTIME ERROR: Reflections are not a unique set by symmetry
>>>
>>> I'm not sure how to proceed from here as other programs in the suite
>>> do not seem to detect this problem. Also when this error has been
>>> mentioned in the past on the bb it was with a data set collected on a
>>> Bruker home source and the data processed with Denzo/scalepack, and the
>>> suggested solution was to use the Bruker software to process the data.
>>>
>>> I am currently attempting to reprocess the data with mosflm, but that
>>> is likely to be the subject of another post!
>>>
>>> Any suggestions will be gratefully received.
>>>
>>> Best wishes,
>>>
>>> Steve
>>>
>>> Dr Stephen Carr
>>> Research Complex at Harwell (RCaH)
>>> Rutherford Appleton Laboratory
>>> Harwell Oxford
>>> Didcot
>>> Oxon OX11 0FA
>>> United Kingdom
>>> Email [log in to unmask]
>>> tel 01235 567717
>>
>> Roberto Steiner, PhD
>> Group Leader
>> Randall Division of Cell and Molecular Biophysics
>> King's College London
>>
>> Room 3.10A
>> New Hunt's House
>> Guy's Campus
>> SE1 1UL, London, UK
>> Tel 0044-20-78488216
>> Fax 0044-20-78486435
>> [log in to unmask]
>
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