Header of PDB file: Difference between revisions
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[[PDB files]] contain atomic coordinates plus additional annotations in a '''header section'''. The header section is everything before the first record (line) beginning with MODEL or ATOM. | [[PDB files]] contain atomic coordinates plus additional annotations in a '''header section'''. The header section is everything before the first record (line) beginning with MODEL or ATOM or HETATM. Here is an excerpt of the header for [[1ijw]]: | ||
<pre>HEADER DNA BINDING PROTEIN/DNA 30-APR-01 1IJW | |||
TITLE TESTING THE WATER-MEDIATED HIN RECOMBINASE DNA RECOGNITION | |||
TITLE 2 BY SYSTEMATIC MUTATIONS. | |||
COMPND MOL_ID: 1; | |||
COMPND 2 MOLECULE: 5'-D(*TP*GP*TP*TP*TP*TP*TP*GP*AP*TP*AP*AP*GP*A)- | |||
COMPND 3 3'; | |||
COMPND 4 CHAIN: A; | |||
COMPND 5 ENGINEERED: YES; | |||
. | |||
. | |||
. | |||
CRYST1 85.749 81.136 44.596 90.00 90.00 90.00 C 2 2 21 8 | |||
ORIGX1 1.000000 0.000000 0.000000 0.00000 | |||
ORIGX2 0.000000 1.000000 0.000000 0.00000 | |||
ORIGX3 0.000000 0.000000 1.000000 0.00000 | |||
SCALE1 0.011662 0.000000 0.000000 0.00000 | |||
SCALE2 0.000000 0.012325 0.000000 0.00000 | |||
SCALE3 0.000000 0.000000 0.022424 0.00000 | |||
</pre> | |||
The header '''section''' should not be confused with the HEADER record, which is the first line in a PDB file, and always a single line. Here is the HEADER record for [[1ijw]]: | The header '''section''' should not be confused with the HEADER record, which is the first line in a PDB file, and always a single line. Here is the HEADER record for [[1ijw]]: | ||
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The header section for an X-ray crystallographic model specifies important information including a TITLE, the type and source of the molecule (COMPND, SOURCE), the method of structure determination (EXPDTA), the publication (AUTHOR, JRNL, REMARK 1), experimental details in a series of REMARK records, the biological assembly (REMARK 350), missing residues (REMARK 465), geometry and stereochemistry anomalies (REMARK 500), database links such as the UniProt identifier (DBREF), discrepancies in sequences (SEQADV), sequences of the modeled polymers (SEQRES), names of hetero compounds (HETNAM, HETSYN), secondary structure (HELIX, SHEET), and a description of the crystallographic unit cell (CRYST, ORIGX, SCALE), among other things. | The header section for an X-ray crystallographic model specifies important information including a TITLE, the type and source of the molecule (COMPND, SOURCE), the method of structure determination (EXPDTA), the publication (AUTHOR, JRNL, REMARK 1), experimental details in a series of REMARK records, the biological assembly (REMARK 350), missing residues (REMARK 465), geometry and stereochemistry anomalies (REMARK 500), database links such as the UniProt identifier (DBREF), discrepancies in sequences (SEQADV), sequences of the modeled polymers (SEQRES), names of hetero compounds (HETNAM, HETSYN), secondary structure (HELIX, SHEET), and a description of the crystallographic unit cell (CRYST, ORIGX, SCALE), among other things. | ||
== | ==Examples== | ||
* [https:// | Right click these links to open in a new browser tab: | ||
* [https:// | * [https://files.rcsb.org/header/1HXW.pdb Header section of PDB file 1hxw]. | ||
* [https://files.rcsb.org/view/1HXW.pdb Entire PDB file 1hxw]. Following the header section are the ATOM and HETATM records. | |||
==Methods for Viewing the Header Section== | ==Methods for Viewing the Header Section== | ||
