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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category EXPTL_CRYSTAL_GROW_COMP

Name:
'exptl_crystal_grow_comp'

Description:

   Data items in the EXPTL_CRYSTAL_GROW_COMP category record
   details about the components of the solutions that were 'mixed'
   (by whatever means) to produce the crystal.

   In general, solution 1 is the solution that contains the
   molecule to be crystallized and solution 2 is the solution
   that contains the precipitant. However, the number of solutions
   required to describe the crystallization protocol is not limited
   to 2.

   Details of the crystallization protocol should be given in
   _exptl_crystal_grow_comp.details using the solutions
   described in EXPTL_CRYSTAL_GROW_COMP.

Example:

Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. 
 
    loop_
    _exptl_crystal_grow_comp.crystal_id
    _exptl_crystal_grow_comp.id
    _exptl_crystal_grow_comp.sol_id
    _exptl_crystal_grow_comp.name
    _exptl_crystal_grow_comp.volume
    _exptl_crystal_grow_comp.conc
    _exptl_crystal_grow_comp.details
     1 1  1  'HIV-1 protease'  '0.002 ml'  '6 mg/ml'
    ; The protein solution was in a buffer containing 25 mM NaCl,
      100 mM NaMES/ MES buffer, pH 7.5, 3 mM NaAzide
    ;
     1 2 2 'NaCl'         '0.200 ml'  '4    M' 'in 3 mM NaAzide'
     1 3 2 'Acetic Acid'  '0.047 ml'  '100 mM' 'in 3 mM NaAzide'
     1 4 2 'Na Acetate'   '0.053 ml'  '100 mM'
    ; in 3 mM NaAzide. Buffer components were mixed to produce a
      pH of 4.7 according to a ratio calculated from the pKa. The
      actual pH of solution 2 was not measured.
    ;
     1 5 2 'water'        '0.700 ml'   'neat'  'in 3 mM NaAzide'


Category groups:
    inclusive_group
    exptl_group
Category keys:
    _exptl_crystal_grow_comp.id
    _exptl_crystal_grow_comp.crystal_id

Mandatory category: no


International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.