In PDB files you could put all information about protein delivery buffer,
crystallisation conditions and cryo conditions in
REMARK 280
(and pull it through in refmac with keyword
pdbout copy remarks 280
)
Where are you meant to put all the information about what could be in your
crystal in mmcif_pdbx?
Thanks, Ben
Web (below) does not seem to give any very clear answers and I could not work
it out from looking at half a dozen recent pdb entries.
Data item below is used in zero depositions. ..
Data items in the PDBX_EXPTL_CRYSTAL_GROW_COMP category record
details about the components of the solutions that were 'mixed'
to produce the crystal.
http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v40.dic/Categories/pdbx_exptl_crystal_grow_comp.html
loop_
_pdbx_exptl_crystal_grow_comp.crystal_id
_pdbx_exptl_crystal_grow_comp.sol_id
_pdbx_exptl_crystal_grow_comp.comp_id
_pdbx_exptl_crystal_grow_comp.comp_name
_pdbx_exptl_crystal_grow_comp.conc
_pdbx_exptl_crystal_grow_comp.conc_range
_pdbx_exptl_crystal_grow_comp.conc_units
4 'protein' 1 'protein' 25. . 'mg/ml'
4 'protein' 2 'Tris HCl' 20. . 'millimolar'
4 'protein' 3 'NaCl' 0.2 . 'molar'
4 'precipitant' 1 'PEG 4000' 12.5 . 'percent_weight_by_volume'
4 'precipitant' 2 'MES' 0.1 . 'molar'
pdbout copy remarks 280
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