PDB File Format
Document Details
Tags
Summary
This document describes sections of a PDB file, including the CRYST1, ORIGXn, and SCALEn records. This document details how these records are used with orthogonal and fractional coordinates to describe the geometry of the crystallographic experiment and transformation calculations.
Full Transcript
The ORIGXn (n = 1, 2, or 3) records The CRYST1 record presents the unit cell present the transformation from the parameters, space group, and Z value. If the orthogonal coordinates contained in structure was not determined by the entry...
The ORIGXn (n = 1, 2, or 3) records The CRYST1 record presents the unit cell present the transformation from the parameters, space group, and Z value. If the orthogonal coordinates contained in structure was not determined by the entry to the submitted crystallographic means, CRYST1 simply coordinates. provides the unitary values, with an ORIGX relates the coordinates in the appropriate REMARK. ATOM and HETATM records to the coordinates in the file. The SCALEn (n = 1, 2, or 3) records present the transformation from the orthogonal coordinates as contained in the entry to fractional crystallographic coordinates. Non-standard coordinate systems should be explained in the remarks. The SCALE transformation is related to the CRYST1 record, as the inverse of the determinant of the SCALE matrix equals the cell volume. The MTRIXn (n = 1, 2, or 3) records present transformations expressing non- crystallographic symmetry. MTRIXn will appear only when such transformations are required to generate an entire asymmetric unit, such as a large viral structure. https://www.biostat.jhsph.edu/~iruczins/teaching/260.655/links/pdbformat.pdf
