data_crambin
_entry.id                          1CRN

_audit.creation_date               1993-04-21
_audit.creation_method             'manual editing of PDB entry'
_audit.update_record
; 1993-04-21 Original PDB entry history recorded here for completeness.
        30-apr-81 deposition.                                       
        28-jul-81 1crn    0
        03-dec-81 correct residue number on strand 1 of sheet s1.  
        30-sep-83 insert revdat records 
        04-mar-85 insert new publication as reference and renumber
        16-apr-87 change deposition date from 31-apr-81 to 30-apr-81.
;
loop_
    _struct.entry_id
    _struct.title
    1CRN  'Crambin from Abyssinian cabbage (Crambe abyssinica) seed' 

loop_
    _citation.id
    _citation.year
    _citation.journal_abbrev
    _citation.journal_volume
    _citation.page_first
    _citation_journal_id_ASTM
    _citation_journal_id_ISSN
    _citation_title
    primary   1984  Biochemistry  23  6796 
            ?      0006-2960
;   Raman spectroscopy of homologous plant toxins: crambin and alpha 1- and
    beta-purothionin secondary structures, disulfide conformation, and
    tyrosine environment
;   
    1     1984  Proc.Nat.Acad.Sci.USA  81   6014
            pnasa6   0027-8424
;   Water structure of a hydrophobic protein at atomic resolution. Pentagon
    rings of water molecules in crystals of crambin                                  
;
    2     1981  Nature                 280  107
            natuas   0028-0836
;   Structure of the hydrophobic protein crambin determined directly
    from the anomalous scattering of sulphur 
:
loop_
    _citation_author.citation_id
    _citation_author.name
    primary   'Williams, R.W.'        primary   'Teeter, M.M.' 
    1         'Teeter, M.M.' 
    2         'Hendrickson, W.A.'     2         'Teeter, M.M.' 
                                                                    
loop_
    _entity.id
    _entity.type
    _entity.details
    1     polymer       'Protein chain: *'
    2     non-polymer   'het group EOH'

loop_ 
    _entity_poly_seq.entity_id
    _entity_poly_seq.num
    _entity_poly_seq.mon_id
       1   1 THR    1   2 THR    1   3 CYS    1   4 CYS    1   5 PRO
       1   6 SER    1   7 ILE    1   8 VAL    1   9 ALA    1  10 ARG
       1  11 SER    1  12 ASN    1  13 PHE    1  14 ASN    1  15 VAL
#............................................sequence data omitted for brevity

_cell.length_a                   40.960   
_cell.length_b                   18.650   
_cell.length_c                   22.520  
_cell.angle_alpha                90.00  
_cell.angle_beta                 90.77  
_cell.angle_gamma                90.00 
_symmetry.space_group_name_H-M  'P 1 21 1'
 
loop_
    _atom_type.symbol
    _atom_type.description
    _atom_type.number_in_cell
    C carbon 404  N nitrogen 112  O oxygen 128  S sulphur 12  H hydrogen ?

loop_
    _atom_site.label_seq_id
    _atom_site.type_symbol 
    _atom_site.label_atom_id
    _atom_site.label_comp_id 
    _atom_site.label_asym_id
    _atom_site.auth_seq_id 
    _atom_site.label_alt_id 
    _atom_site.cartn_x
    _atom_site.cartn_y
    _atom_site.cartn_z 
    _atom_site.occupancy
    _atom_site.B_iso_or_equiv 
    _atom_site.label_entity_id
    _atom_site.id
      1  N  N    THR *  1  .  17.047  14.099  3.625  1.00 13.79  1   1
      1  C  CA   THR *  1  .  16.967  12.784  4.338  1.00 10.80  1   2
      1  C  C    THR *  1  .  15.685  12.755  5.133  1.00  9.19  1   3
      1  O  O    THR *  1  .  15.268  13.825  5.594  1.00  9.85  1   4
      1  C  CB   THR *  1  .  18.170  12.703  5.337  1.00 13.02  1   5
      1  O  OG1  THR *  1  .  19.334  12.829  4.463  1.00 15.06  1   6
      1  C  CG2  THR *  1  .  18.150  11.546  6.304  1.00 14.23  1   7
#............................................atom-site data omitted for brevity