############################################################################### # Parameter names matched in common.idb: # a # b # c # alpha # beta # gamma # anom_library # bscale # coordinate_infile # fft_memory # high_res # low_res_bscale # low_res # obs_f # obs_fom # obs_i # obs_pa # obs_pb # obs_pc # obs_pd # obs_phase # obs_rms # obs_sigf # obs_sigi # obs_w # parameter_infile_\d+ # reflection_infile_\d+ # sg # sigma_cut # structure_infile # test_flag # test_set # bulk_mask_infile # ncs_infile # atom_select # atom_main # bulk_sol # sol_b # sol_k # target_bins # asig_main # asig_side # bsig_main # bsig_side # reftarget # low_res_wilson # conf_\d+ ############################################################################### # vars: entry_id info: String which is used as the mmCIF entry indentifier. This can be more than 1 character (but should not be too long). # vars: title info: Text providing some human readable information about the structure, for example the name of the molecule. # vars: topology_infile_\d+ info: Input CNS topology file containing residue definitions. # vars: mod_fpart info: Complex reciprocal space array containing partial structure factors (for example, a previously calculated bulk solvent correction calculated). This is not normally used but may be required if 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: cv_method info: String defining the cross-validation method used in the structure determination. Usually cross-validation should be used throughout the refinement (from the very start). If cross-validation has been used a posteriori (at the end of refinement) then bias in the test set should be removed by simulated annealing refinement at high temperature (for example, 5000K). # 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: 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_poly info: Atom selection specifying those atoms which belong to macromolecular polymers such as protein and nucleic acid. This is required to allow the reporting of some statistics based on atom type. # vars: atom_nonpoly info: Atom selection specifying those atoms which do not belong to macromolecular polymers such as protein and nucleic acid. This includes ligands, ions and non-polymer atoms covalently attached to polymers. 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: chain_sele_\d+ info: Atom selection specifying atoms which are part of a molecular chain. A molecular chain is a chemically district entity, for example a single polypeptide chain or a polypeptide chain with breaks. Each occurance of a chain must be identified separately (for example, if there were 2copies of the same protein in the asymmetric unit they would both be listed and given different chain names). # vars: chain_name_\d+ info: String defining the chain name for a selected set of atoms. This name can be more than 1 character in length. This is used later to indentify chains by molecular entities. # vars: entity_name_\d+ info: String defining the name of a molecular entitity in the asymmetric unit. For example, if there are 2 copies of a trypsin like enzyme in the asymmetric unit they could be given the molecular entity name of TRYP. # vars: entity_chains_\d+ info: Text string listing the molecular chains which are of the define molecular entitity. For example, if there are 2 copies of the same protein in the asymmetric unit they would both be listed here as "MOL_A MOL_B" (assuming their chain names had previously been given as MOL_A and MOL_B). # vars: deposit_outfile info: Output file in mmCIF format for structure deposition. # 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 #