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Version 5.3 From SMILE string to dictionary (LIBCHECK): Now coot uses it Segment id is now used Automatic adjustment for weights Improved bond order extraction.

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Presentation on theme: "Version 5.3 From SMILE string to dictionary (LIBCHECK): Now coot uses it Segment id is now used Automatic adjustment for weights Improved bond order extraction."— Presentation transcript:

1 REFMAC Garib N Murshudov, Alexei A Vagin, Andrey Lebedev James Foadi, Fei Long

2 Version 5.3 From SMILE string to dictionary (LIBCHECK): Now coot uses it Segment id is now used Automatic adjustment for weights Improved bond order extraction from coordinates (more chemical assumptions) External restraints Simple xml files for communication

3 For version 6.0 Auto twin refinement Occupancy refinement
Restraints to external similar molecules Restraints fro secondary structures? Better NCS restraints (local similarity) And some other things

4 Beyond the next release
QM optimisation of ligands QM optimised templates Bootstrap for bias removal and resolution extension Resolution extension for map calculations And many other things

5 Low resolution B value Unmerged


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