ACTA Instruction

ACTA labelcode [1]

A 'Crystallographic Information File' file 'name.CIF' is created in self- defining STAR format. This ASCII file is suitable for data archiving, network transmission, and (with suitable additions) for direct submission for publication. ACTA automatically sets the BOND, FMAP 2 , PLAN instructions, and may not be used with other FMAP or LIST instructions or with a positive OMIT s threshold. A warning message appears if the cell contents on the UNIT instruction are not consistent with the atom list, because they are used to calculate the density etc. which appears in the '.CIF' output file.

If labelcode is set to one (or is absent) the atom labels in the cif file are generated assuming that typical small-molecule atom names have been used, i.e. CE1 is translated as Ce1, and if residue numbers are used they are appended directly, e.g. C2B_3; residue classes are not included in the atom labels. A labelcode of 2 implies that atoms have been named in a typical protein manner; CE1 in residue number 34 which is of class PHE generates the atom label C_E1_Phe_34.