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Progress Report in REFMAC

This progress report highlights the latest developments in REFMAC, including bug fixes, the introduction of f' and f'' calculations, and new features such as SAD refinement and external restraints. Twin refinement has been implemented and tested, along with improvements in reading HKL5 files and the detection of twin operators. The report also mentions the reorganization of data, scaling with twin fraction, and the inclusion of map coefficients. Future plans include the release of Jligand, improvements in atom naming convention, searching for similar structures, and the addition of Fei's global optimization. The report concludes with upcoming releases, testing and releasing restraints to known structures, flexible NCS, implicit normal modes, resolution extensions, and improved map generation techniques.

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Progress Report in REFMAC

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  1. Progress Report in REFMAC

  2. 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

  3. 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

  4. Jligand: New ligand design interface

  5. 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

  6. 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

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