############################################################################### # Parameter names matched in common.idb: # a # b # c # alpha # beta # gamma # anom_library # bscale # coordinate_infile # nocv_coordinate_infile # fft_memory # high_res # low_res_bscale # low_res # obs_f # obs_sigf # obs_w # coordinate_outfile # parameter_infile_\d+ # reflection_infile # sg # structure_infile # test_flag # test_set # bulk_mask_infile # ncs_infile # atom_select # atom_main # bulk_sol # sol_b # sol_k # asig_main # asig_side # bsig_main # bsig_side # low_res_wilson # conf_\d+ ############################################################################### # vars: topology_infile_\d+ info: Input CNS topology file containing residue definitions. # vars: cv_method info: String defining the cross-validation method used in the structure determination. # vars: cv_select info: String defining the method for selecting cross-validation reflections. If the test set has been generated using CNS then this will be random. If another program has been used to generate the test set other options may have been used (for example to use of thin shells for structures with NCS).. # vars: low_res_cut info: The lower resolution limit in Å for calculation of coordinate error using the Luzzati (Luzzati P.V. (1952). Acta Cryst. 5, 802-810) and Sigma-A (Read R.J. (1986). Acta Cryst. A42, 140-149) plots. The suggested value is 5Å. This makes the calculation independent of the bulk solvent model. # vars: mbins info: Number of equal volume resolution bins for reporting reciprocal space statistics. Bin limits are calculated such that an approximately equal number of reflections are in each bin. A value of 10 is suggested for most structures. A larger value may be better if there are many reflections (large unit cell or very high resolution). # vars: bulk_fpart info: Flag indicating whether a bulk solvent correct is present in the input reflection file as the complex reciprocal space array FPART. This is not normally used unless the bulk solvent model has been calculated in a different program. It is suggested to use the internal bulk solvent correction in the CNS task files. # vars: weighting info: Flag indicating whether a resolution dependent weighting term in included in the input reflection file in the real reciprocal space array WEIGHT. This is not normally used as the bulk solvent correction is used instead. # vars: bfactor_model info: String indicating the atomic B-value model used in refinement. For structures are medium to high resolution a restrained individual B-value model is used. At lower resolution it may be only possible to use a group B-value model (with one or two B-values per residue). At very low resolution it may only be possible to apply an overall B-value to all atoms (this is not usual). # vars: atom_protein info: Atom selection specifying those atoms which belong to protein molecules. This is required to allow the reporting of some statistics based on atom type. # vars: atom_water info: Atom selection specifying those atoms which belong to water molecules. This is required to allow the reporting of some statistics based on atom type. # vars: atom_nucleic info: Atom selection specifying those atoms which belong to nucleic acid molecules. This is required to allow the reporting of some statistics based on atom type. # vars: atom_ligand info: Atom selection specifying those atoms which belong to ligand molecules. This is required to allow the reporting of some statistics based on atom type. # vars: chain_\d+ info: Atom selection which is used to assign a particular chain identifier to the specified atoms. The atom selections for each chain should be non-overlapping. Any atoms not selected will have no chain identifier. # vars: sol_auto info: automatic bulk solvent parameter search # vars: sol_output info: optional file with a listing of the results of the automatic bulk solvent grid search # vars: sol_rad info: solvent mask parameter # vars: sol_shrink info: solvent mask parameter #