PDBx/mmCIF
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Data Category pdbx_investigation_entity_nonpoly

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General

Category name
pdbx_investigation_entity_nonpoly
Required in PDB entries
no
Category group membership
investigation_group
Used in current PDB entries
No

Category Relationship Diagrams

70
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Category Description 

               The PDBX_INVESTIGATION_ENTITY_NONPOLY category records information about the small molecules /  non-polymers present
               in the sample and includes information such as name, molecular weight, and an INCHI descriptor. 
               This can include sample buffer components, protein crystallization conditions, additatives, ligands that co-exist with protein 
               (e.g. heme for hemoglobin), cryoprotectant agents, etc, etc.

Category Example

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loop_
_pdbx_investigation_entity_nonpoly.nonpoly_entity_id 
_pdbx_investigation_entity_nonpoly.name                
_pdbx_investigation_entity_nonpoly.chem_comp_id
_pdbx_investigation_entity_nonpoly.formula 
_pdbx_investigation_entity_nonpoly.formula_weight 
_pdbx_investigation_entity_nonpoly.inchi_descriptor
_pdbx_investigation_entity_nonpoly.inchikey_descriptor
_pdbx_investigation_entity_nonpoly.cas_identifier
1 'Tris Buffer'        TRS 'C4 H12 N O3'   122.143 'InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1'                    LENZDBCJOHFCAS-UHFFFAOYSA-O          77-86-1
2 'MOPS Buffer'        MPO 'C7 H15 N O4 S' 209.263 'InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)'  DVLFYONBTKHTER-UHFFFAOYSA-N          1132-61-2
3 'DTT'                DTT 'C4 H10 O2 S2'  154.251 'InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1'            VHJLVAABSRFDPM-IMJSIDKUSA-N          3483-12-3
4 'CALCIUM ION'        CA   Ca              40.078 'InChI=1S/Ca/q+2'                                                         BHPQYMZQTOCNFJ-UHFFFAOYSA-N          ?
5 'MAGNESIUM ION'      MG   Mg              24.305 'InChI=1S/Mg/q+2'                                                         JLVVSXFLKOJNIY-UHFFFAOYSA-N          ?
6 'TRIETHYLENE GLYCOL' PGE 'C6 H14 O4'     150.173 'InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2'                      ZIBGPFATKBEMQZ-UHFFFAOYSA-N          ?
7  water               HOH 'H2 O'           18.015 'InChI=1S/H2O/h1H2'                                                       XLYOFNOQVPJJNP-UHFFFAOYSA-N          ?
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