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 [email protected]
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
[email protected]
