Thursday, 25 July 2013

Incoming features

Following requests being worked on:

  • configurable cctbx.python via env variable
  • remove need for env variable XIA2_ROOT - just put directory in PATH
  • user configurable background range via phil parameter / XDS processing
Plan to have these ready early next week.

Monday, 8 July 2013

Bug found in / 2d with P1

Due to bug in Mtzdump replacement Python code this error happens:

-------------------- Integrating SWEEP1 --------------------
Processed batches 1 to 180
Weighted RMSD: 0.69 (0.17)
Integration status per image (60/record):
"o" => good        "%" => ok        "!" => bad rmsd
"O" => overloaded  "#" => many bad  "." => blank
"@" => abandoned
Mosaic spread: 0.680 < 0.817 < 0.990
-------------------- Preparing DEFAULT ---------------------
Status: error "'P'"

Just testing fix for this now, will be tonight hopefully...

New CCTBX build available...

at - if you get errors in xia2 following an update (perhaps following an update to XDS) it may be worth installing this. If you have an unreleased cctbx build or a recent phenix nightly you don't need this. Thanks to Nat Echols for making a release with all the new bits xia2 needs.

Friday, 5 July 2013

xia2 released

Mainly this is a bug fix release to cope with changes in CCP4 6.3.0 latest update and the new XDS. The only other major change is that the indexing via XDS (i.e. processing with 3di or 3dii) now uses a smarter lattice determination method as previously posted. A minor change has also been that the 2d processing using Mosflm is now more reliable if your beam centre in the image headers is off...

Available in the usual place:

Please note you will need a recent Phenix nightly build or an unreleased cctbx build to make this work... as always any queries please contact

Shameless plug

If you were wondering about some of the things which go on under the hood of xia2, they are described in here. Worth looking at the supplementary materials, as some of the interesting stuff got pulled as the paper was too long :o(