Progress Report in REFMAC

New developments Bug fixes f’ and f’’: Either given by user or calculated in refmac (a la crossec) SAD when F+ and F- are available (Pavol’s work) External restraints Simple omit maps And few others

Twin refinement Implemented Tested Reading HKL5 Yes No Detection of twin operators Yes Yes Reorganisation of data Yes Yes Scaling with twin fraction Yes Yes Gradients and secder Yes No Map coefficients Yes Yes/No Changing of space groups No No

Jligand: New ligand design interface

Jligand: release plans Beta release after Easter Communication of two Pauls: Jligand and coot Graph matching to sort out atom naming convention (Euegene’s ssm) Search for similar structures Generalise atom types with addition of some potential coordination for metals Add Fei’s global optimisation Add some other energy minimisers

Future (these will be done after twin refinement) Release of SAD and SIRAS (that is Pavol and Raj’s work) Testing and releasing restraints to known structure Flexible NCS (local similarities) Automatic definition of NCS (accounting for insertions and deletions) Implicit normal modes (only limited tests have been done) Resolution extensions and map improvement using resampling and general filtering techniques Complete omit map Dealing with unmerged data