xia2 at the ACA

So, I will be at the ACA this year, and have a presentation in the multi-crystals session - however if you have any questions or comments feel free to catch me. I will aim to be at the CCP4 stand between sessions.

See you there!

Polycrystal data reduction errors?

If you see:

Status: error "could not find status"

When you are running data reduction from lots of crystals with xia2, you probably need to recompile Scala. Particularly, if you see:

 Rmerge against resolution for each run (deviation from mean I+ or I-)

 $TABLE: Rmerge for each run, WAVE1 :
At line 17263 of file /usr/local/xtal/ccp4-6.1.3/src/scala_/scala.f
Fortran runtime error: End of file

at the end of the last Scala log file mentioned in xia2-debug.txt, you will need to edit around that location in $CPROG/scala_/scala.f and make

 6142  format (
     $     ' $TABLE: Rmerge for each run',a,' :')
      write (line, 6141) (i+3,i=1,nrunp1)
 6141 format(
     $     ' $GRAPHS:Rmerge v. resolution:N: 2,',(20(i2,',')))
      l = lenstr(line)

the format statement 6141 have a bigger number than 20 at the end.

xia2 0.3.3.1 release - finally!

In response to a number of bugs which needed squashing and changes to CCTBX have bundled a new release of xia2. These are the improvements:


Changes since 0.3.3.0

• Handle division in updated CCTBX.
• Squash bug with -3d and -resolution.
• Squash bug with resolution and -2d, result slightly different to that reported.
• Trap weirdness with XDS reindexing, causes problems sometimes trying to process in C2 from P222 not P2 as you would hope!
• Adjustments to cope with excludively narrow sweeps i.e. all 3 image sweeps.

Available from the usual places (ccp4.ac.uk/xia and xia2.sf.net)

As usual, any problems please get in touch!

Cheerio,

Graeme

Trying again at twitter.

Sometimes would be nice to be able to make mention of something without the full blog posting, so giving it a go again with twitter. @xia2stuff I believe is the way you phrase these things.

http://twitter.com/#!/xia2stuff

Major things like releases will always find their way to the blog!

Pro-processing

Saw these advertised on the ccp4 BB -

http://bl831.als.lbl.gov/example_data_sets/ACA2011/DPWTP-website/

So am working on making sure that they all work correctly with xia2... One issue was the naming convention for the high resolution P1 lysozyme data - prefix.number.extension. Sorted now in latest revision.