Macromolecular Crystallographic Information File

Macromolecular Crystallographic Information File
Filename extension	.mmcif
Internet media type	chemical/x-mmcif
Developed by	International Union of Crystallography (IUCr), Protein Data Bank
Latest release	5.372; 12 June 2023
Type of format	chemical file format
Extended from	Crystallographic Information File
Website	mmcif.wwpdb.org

The Macromolecular Crystallographic Information File (mmCIF) also known as PDBx/mmCIF is a standard text file format for representing macromolecular structure data, developed by the International Union of Crystallography (IUCr) and the Protein Data Bank^[1] It is an extension of the Crystallographic Information File (CIF), specifically for macromolecular data, such as proteins and nucleic acids, incorporating elements from the PDB file format.

mmCIF is intended as an alternative to the Protein Data Bank (PDB) format and is now the default format used by the Protein Data Bank.^[2]

mmCIF was designed to address limitations of the PDB format in terms of capacity and flexibility, especially with the increasing size and complexity of macromolecular structures being determined.

The format is part of the larger Crystallographic Information Framework, a system of exchange protocols based on data dictionaries and relational rules expressible in different machine-readable manifestations, including, but not restricted to, the original Crystallographic Information File and XML.

Example

An example of the mmCIF file format is key-value style is:^[2]

_cell.entry_id           4HHB
_cell.length_a           63.150
_cell.length_b           83.590
_cell.length_c           53.800
_cell.angle_alpha        90.00
_cell.angle_beta         99.34
_cell.angle_gamma        90.00
_cell.Z_PDB              4

External links

References

^ Bourne, PE; Berman, HM; McMahon, B; Watenpaugh, KD; Westbrook, JD; Fitzgerald, PM (1997). "Macromolecular crystallographic information file". Macromolecular Crystallography Part B. Methods in Enzymology. Vol. 277. pp. 571–90. doi:10.1016/s0076-6879(97)77032-0. ISBN 978-0-12-182178-4. PMID 18488325.
^ ^a ^b Adams, PD; Afonine, PV; Baskaran, K; Berman, HM; Berrisford, J; Bricogne, G; Brown, DG; Burley, SK; Chen, M; Feng, Z; Flensburg, C; Gutmanas, A; Hoch, JC; Ikegawa, Y; Kengaku, Y; Krissinel, E; Kurisu, G; Liang, Y; Liebschner, D; Mak, L; Markley, JL; Moriarty, NW; Murshudov, GN; Noble, M; Peisach, E; Persikova, I; Poon, BK; Sobolev, OV; Ulrich, EL; Velankar, S; Vonrhein, C; Westbrook, J; Wojdyr, M; Yokochi, M; Young, JY (1 April 2019). "Announcing mandatory submission of PDBx/mmCIF format files for crystallographic depositions to the Protein Data Bank (PDB)". Acta Crystallographica Section D. 75 (Pt 4): 451–454. doi:10.1107/S2059798319004522. PMC 6465986. PMID 30988261.

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[1] Bourne, PE; Berman, HM; McMahon, B; Watenpaugh, KD; Westbrook, JD; Fitzgerald, PM (1997). "Macromolecular crystallographic information file". Macromolecular Crystallography Part B. Methods in Enzymology. Vol. 277. pp. 571–90. doi:10.1016/s0076-6879(97)77032-0. ISBN 978-0-12-182178-4. PMID 18488325.

[:0-2] Adams, PD; Afonine, PV; Baskaran, K; Berman, HM; Berrisford, J; Bricogne, G; Brown, DG; Burley, SK; Chen, M; Feng, Z; Flensburg, C; Gutmanas, A; Hoch, JC; Ikegawa, Y; Kengaku, Y; Krissinel, E; Kurisu, G; Liang, Y; Liebschner, D; Mak, L; Markley, JL; Moriarty, NW; Murshudov, GN; Noble, M; Peisach, E; Persikova, I; Poon, BK; Sobolev, OV; Ulrich, EL; Velankar, S; Vonrhein, C; Westbrook, J; Wojdyr, M; Yokochi, M; Young, JY (1 April 2019). "Announcing mandatory submission of PDBx/mmCIF format files for crystallographic depositions to the Protein Data Bank (PDB)". Acta Crystallographica Section D. 75 (Pt 4): 451–454. doi:10.1107/S2059798319004522. PMC 6465986. PMID 30988261.

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