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v1.3 tk-dev

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@tkrojer tkrojer released this 20 Dec 12:06

new features:

changed version to v1.3
inclusion of all apo SF files in one mmcif file
deposition of apo structures as one entry
users can define up to 5 labels in XCE and use buttons in the COOT interface to assign a label to the current crystals; the information is currently recorded in the DB, but not used in any other context; in the future it may be used for sorting in pandda or maps tab.

bug fixes:

XCE now allows refinement of pandda models where ligand binding did not lead to any differences between bound-state and ground-state; refinement failed in the past since in such cases it is not possible to split the model prior to refinement
allow None value when querying DB for event map information
change qsub command for dimple and restraints generation so that it works outside DLS
XChemUtils -> parse: get space group from aimless log file if file contains output from other programs like unique