PDB Descriptive Header


1SGT = PDB ID code

HEADER    HYDROLASE (SERINE PROTEINASE)           13-APR-88   1SGT      1SGT   3
COMPND    TRYPSIN (/SGT$) (E.C.3.4.21.4)                                1SGT   4
SOURCE    (STREPTOMYCES $GRISEUS, STRAIN K1)                            1SGT   5
AUTHOR    R.J.READ,M.N.G.JAMES                                          1SGT   6
REVDAT   1   16-JUL-88 1SGT    0                                        1SGT   7
JRNL        AUTH   R.J.READ,M.N.G.JAMES                                 1SGT   8
JRNL        TITL   REFINED CRYSTAL STRUCTURE OF STREPTOMYCES $GRISEUS   1SGT   9
JRNL        TITL 2 TRYPSIN AT 1.7 ANGSTROMS RESOLUTION                  1SGT  10
JRNL        REF    J.MOL.BIOL.                   V. 200   523 1988      1SGT  11
JRNL        REFN   ASTM JMOBAK  UK ISSN 0022-2836                  070  1SGT  12
REMARK   1                                                              1SGT  13
REMARK   1 REFERENCE 1                                                  1SGT  14
REMARK   1  AUTH   R.J.READ,G.D.BRAYER,L.JURASEK,M.N.G.JAMES            1SGT  15
REMARK   1  TITL   CRITICAL COMPARISON OF COMPARATIVE MODEL BUILDING    1SGT  16
REMARK   1  TITL 2 OF STREPTOMYCES $GRISEUS TRYPSIN                     1SGT  17
REMARK   1  REF    BIOCHEMISTRY                  V.  23  6570 1984      1SGT  18
REMARK   1  REFN   ASTM BICHAW  US ISSN 0006-2960                  033  1SGT  19
REMARK   2                                                              1SGT  20
 
Resolution - Very Important
Resolutions < 3A can show side chains accurately
Resolutions > 3A often do not show side chains
 
REMARK   2 RESOLUTION. 1.7 ANGSTROMS.                                   1SGT  21
REMARK   3                                                              1SGT  22
 
The "R" factor - indicates accuracy of the structure.
For a high resolution 1.6A structure, the "R" value
should not be higher than .16
 
 
REMARK   3 REFINEMENT. BY THE RESTRAINED LEAST SQUARES PROCEDURE OF J.  1SGT  23
REMARK   3  KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*).  THE R       1SGT  24
REMARK   3  VALUE IS 0.161 FOR 20046 REFLECTIONS IN THE RESOLUTION      1SGT  25
REMARK   3  RANGE 8.0 TO 1.7 ANGSTROMS WITH I .GT. SIGMA(I), WHICH      1SGT  26
REMARK   3  CORRESPONDS TO 80.6 PER CENT OF ALL DATA IN THE RESOLUTION  1SGT  27
REMARK   3  RANGE FROM INFINITY TO 1.7 ANGSTROMS.  THE R VALUE IS       1SGT  28
REMARK   3  0.230 FOR ALL DATA (WITH ABS(FOBS) SET TO 0.0 FOR           1SGT  29
REMARK   3  REFLECTIONS WITH NEGATIVE NET INTENSITIES).  THE OVERALL    1SGT  30
REMARK   3  RMS ERROR IS 0.24 ANGSTROMS, ESTIMATED BY MEANS OF A        1SGT  31
REMARK   3  SIGMA(SUB)A PLOT (R.J.READ, ACTA CRYSTALLOGR., V. A42, P.   1SGT  32
REMARK   3  140, 1986).                                                 1SGT  33
REMARK   3                                                              1SGT  34
REMARK   3  NUMBER OF PROTEIN ATOMS (INCLUDING CA++)      1621          1SGT  35
REMARK   3  NUMBER OF SOLVENT ATOMS                        192          1SGT  36
REMARK   3  NUMBER OF VARIABLE PARAMETERS (POSITIONAL     7442          1SGT  37
REMARK   3      PARAMETERS FOR THE SOLVENT MOLECULE HOH                 1SGT  38
REMARK   3      18, WHICH LIES ON A CRYSTALLOGRAPHIC                    1SGT  39
REMARK   3      TWO-FOLD AXIS, WERE NOT VARIED)                         1SGT  40
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF             1SGT  41
REMARK   3      SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED          1SGT  42
REMARK   3      STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE         1SGT  43
REMARK   3      WEIGHTS OF THE CORRESPONDING RESTRAINTS)                1SGT  44
REMARK   3    DISTANCE RESTRAINTS (ANGSTROMS)                           1SGT  45
REMARK   3      BOND DISTANCE                            0.019(0.014)   1SGT  46
REMARK   3      ANGLE DISTANCE                           0.038(0.027)   1SGT  47
REMARK   3      PLANAR 1-4 DISTANCE                      0.041(0.027)   1SGT  48
REMARK   3    PLANE RESTRAINT (ANGSTROMS)                0.017(0.016)   1SGT  49
REMARK   3    CHIRAL-CENTER RESTRAINT (ANGSTROMS**3)     0.208(0.130)   1SGT  50
REMARK   3    NON-BONDED CONTACT RESTRAINTS (ANGSTROMS)                 1SGT  51
REMARK   3      SINGLE TORSION CONTACT                   0.279(0.350)   1SGT  52
REMARK   3      MULTIPLE TORSION CONTACT                 0.130(0.350)   1SGT  53
REMARK   3      POSSIBLE HYDROGEN BOND                   0.177(0.350)   1SGT  54
REMARK   3    CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES)          1SGT  55
REMARK   3      PLANAR (OMEGA)                             3.1(2.5)     1SGT  56
REMARK   3    ISOTROPIC THERMAL FACTOR RESTRAINTS (ANGSTROMS**2)        1SGT  57
REMARK   3      MAIN-CHAIN BOND                          1.816(1.500)   1SGT  58
REMARK   3      MAIN-CHAIN ANGLE                         2.535(2.000)   1SGT  59
REMARK   3      SIDE-CHAIN BOND                          5.729(3.500)   1SGT  60
REMARK   3      SIDE-CHAIN ANGLE                         8.466(5.000)   1SGT  61
REMARK   4                                                              1SGT  62
REMARK   4 THE SEQUENCE NUMBERING IS BASED ON THE SEQUENCE ALIGNMENT    1SGT  63
REMARK   4 WITH CHYMOTRYPSIN.  SEE THE REFERENCE CITED IN THE *JRNL*    1SGT  64
REMARK   4 RECORDS ABOVE.  THE AMINO ACID SEQUENCE AS DETERMINED BY     1SGT  65
REMARK   4 R.W.OLAFSON,L.JURASEK,M.R.CARPENTER,L.B.SMILLIE              1SGT  66
REMARK   4 (BIOCHEMISTRY, V. 14, P. 1168, 1975) HAS BEEN CORRECTED BY   1SGT  67
REMARK   4 THE INSERTION OF TWO RESIDUES AFTER SER 76.  THESE TWO       1SGT  68
REMARK   4 RESIDUES ARE CURRENTLY INTERPRETED FROM THE ELECTRON         1SGT  69
REMARK   4 DENSITY AS GLY-ALA AND ARE NUMBERED 77 AND 79,               1SGT  70
REMARK   4 RESPECTIVELY.                                                1SGT  71
REMARK   5                                                              1SGT  72
REMARK   5 SGT IS PURIFIED FROM PRONASE, A COMMERCIAL PRODUCT OBTAINED  1SGT  73
REMARK   5 FROM THE EXTRACELLULAR CULTURE FILTRATE OF THE SOIL          1SGT  74
REMARK   5 BACTERIUM STREPTOMYCES GRISEUS, STRAIN K1.                   1SGT  75
REMARK   6                                                              1SGT  76
REMARK   6 A NUMBER OF RESIDUES HAVE POOR ELECTRON DENSITY IN THE       1SGT  77
REMARK   6 FINAL MAP.  SEE THE *FTNOTE* RECORDS BELOW FOR SPECIFIC      1SGT  78
REMARK   6 DETAILS.                                                     1SGT  79
REMARK   7                                                              1SGT  80
REMARK   7 SITE *CAT* COMPRISES THOSE RESIDUES FORMING THE CATALYTIC    1SGT  81
REMARK   7 SITE.                                                        1SGT  82
REMARK   8                                                              1SGT  83
REMARK   8 SHEETS S1 AND S2 ARE BOTH SIX-STRANDED SHEETS FORMING A      1SGT  84
REMARK   8 BETA-BARREL.  THIS IS REPRESENTED ON THE SHEET RECORDS       1SGT  85
REMARK   8 BELOW BY A SEVEN-STRANDED SHEET WITH THE FIRST AND LAST      1SGT  86
REMARK   8 STRANDS IDENTICAL.                                           1SGT  87
REMARK   9                                                              1SGT  88
REMARK   9 THE WATERS ARE NUMBERED IN INCREASING ORDER OF ESTIMATED     1SGT  89
REMARK   9 POSITIONAL STANDARD DEVIATION, SO THAT THE WATERS WITH THE   1SGT  90
REMARK   9 LOWEST SEQUENCE NUMBERS SHOULD BE THE MOST RELIABLE.         1SGT  91
SEQRES   1    223  VAL VAL GLY GLY THR ARG ALA ALA GLN GLY GLU PHE PRO  1SGT  92
SEQRES   2    223  PHE MET VAL ARG LEU SER MET GLY CYS GLY GLY ALA LEU  1SGT  93
SEQRES   3    223  TYR ALA GLN ASP ILE VAL LEU THR ALA ALA HIS CYS VAL  1SGT  94
SEQRES   4    223  SER GLY SER GLY ASN ASN THR SER ILE THR ALA THR GLY  1SGT  95
SEQRES   5    223  GLY VAL VAL ASP LEU GLN SER GLY ALA ALA VAL LYS VAL  1SGT  96
SEQRES   6    223  ARG SER THR LYS VAL LEU GLN ALA PRO GLY TYR ASN GLY  1SGT  97
SEQRES   7    223  THR GLY LYS ASP TRP ALA LEU ILE LYS LEU ALA GLN PRO  1SGT  98
SEQRES   8    223  ILE ASN GLN PRO THR LEU LYS ILE ALA THR THR THR ALA  1SGT  99
SEQRES   9    223  TYR ASN GLN GLY THR PHE THR VAL ALA GLY TRP GLY ALA  1SGT 100
SEQRES  10    223  ASN ARG GLU GLY GLY SER GLN GLN ARG TYR LEU LEU LYS  1SGT 101
SEQRES  11    223  ALA ASN VAL PRO PHE VAL SER ASP ALA ALA CYS ARG SER  1SGT 102
SEQRES  12    223  ALA TYR GLY ASN GLU LEU VAL ALA ASN GLU GLU ILE CYS  1SGT 103
SEQRES  13    223  ALA GLY TYR PRO ASP THR GLY GLY VAL ASP THR CYS GLN  1SGT 104
SEQRES  14    223  GLY ASP SER GLY GLY PRO MET PHE ARG LYS ASP ASN ALA  1SGT 105
SEQRES  15    223  ASP GLU TRP ILE GLN VAL GLY ILE VAL SER TRP GLY TYR  1SGT 106
SEQRES  16    223  GLY CYS ALA ARG PRO GLY TYR PRO GLY VAL TYR THR GLU  1SGT 107
SEQRES  17    223  VAL SER THR PHE ALA SER ALA ILE ALA SER ALA ALA ARG  1SGT 108
SEQRES  18    223  THR LEU                                              1SGT 109
FTNOTE   1                                                              1SGT 110
 
NOTE - Not all atoms show up well. 
Some parts of the chain may be missing in the final structure.
A single protein may appear as multiple chains because
the connecting loops do not difract well and thus 
will not give a good structure.
 
 
FTNOTE   1 THR  20 - POSSIBLE STATIC DISORDER WITH CHI 1 ROTATED BY     1SGT 111
FTNOTE   1           -120 DEGREES.                                      1SGT 112
FTNOTE   2                                                              1SGT 113
FTNOTE   2 ARG  21 - POOR DENSITY FOR GUANIDINIUM GROUP.                1SGT 114
FTNOTE   3                                                              1SGT 115
FTNOTE   3 THR  65 - POSSIBLE STATIC DISORDER WITH CHI 1 ROTATED BY     1SGT 116
FTNOTE   3           +120 DEGREES.                                      1SGT 117
FTNOTE   4                                                              1SGT 118
FTNOTE   4 LYS  82 - GOOD DENSITY UP TO NZ WHICH IS NOT VISIBLE.        1SGT 119
FTNOTE   5                                                              1SGT 120
FTNOTE   5 ARG  84 - NOISY DENSITY BEYOND CD.                           1SGT 121
FTNOTE   6                                                              1SGT 122
FTNOTE   6 LYS  87 - VERY WEAK DENSITY BEYOND CD.                       1SGT 123
FTNOTE   7                                                              1SGT 124
FTNOTE   7 THR  98 - POSSIBLE STATIC DISORDER WITH CHI 1 ROTATED BY     1SGT 125
FTNOTE   7           +120 DEGREES.                                      1SGT 126
FTNOTE   8                                                              1SGT 127
FTNOTE   8 GLN 110 - NOISY SIDE CHAIN DENSITY.                          1SGT 128
FTNOTE   9                                                              1SGT 129
FTNOTE   9 LYS 122 - WEAK DENSITY BEYOND CG.                            1SGT 130
FTNOTE  10                                                              1SGT 131
FTNOTE  10 GLN 133 - CHI 3 ANGLE DIFFICULT TO ESTABLISH FROM DENSITY.   1SGT 132
FTNOTE  11                                                              1SGT 133
FTNOTE  11 ARG 145 - NOISY AND AMBIGUOUS SIDE CHAIN DENSITY,            1SGT 134
FTNOTE  11           PROJECTING INTO SOLVENT.                           1SGT 135
FTNOTE  12                                                              1SGT 136
FTNOTE  12 ASN 174 - LITTLE DENSITY FOR OD1 AND ND2.                    1SGT 137
FTNOTE  13                                                              1SGT 138
FTNOTE  13 GLN 192 - DENSITY NOISY AND WEAK BEYOND CB.                  1SGT 139
FTNOTE  14                                                              1SGT 140
FTNOTE  14 ASN 204 - NOISY DENSITY, POSSIBLY DUE TO STATIC DISORDER     1SGT 141
FTNOTE  14           AROUND CHI 1.                                      1SGT 142
FTNOTE  15                                                              1SGT 143
FTNOTE  15 ASP 205 - VERY WEAK DENSITY FOR CB, NOISY DENSITY FOR        1SGT 144
FTNOTE  15           CARBOXYL GROUP.                                    1SGT 145
FTNOTE  16                                                              1SGT 146
FTNOTE  16 SER 236 - POSSIBLE STATIC DISORDER ABOUT CHI 1.              1SGT 147
FTNOTE  17                                                              1SGT 148
FTNOTE  17 ARG 243 - VERY NOISY DENSITY, SIDE CHAIN PAST CG IS          1SGT 149
FTNOTE  17           ESSENTIALLY ARBITRARY.                             1SGT 150
 
 
IMPORTANT INFO - Heteroatoms, including water
 
HET     CA    246       1     CALCIUM ++ ION                            1SGT 151
FORMUL   2   CA    CA1 ++                                               1SGT 152
FORMUL   3  HOH   *192(H2 O1)                                           1SGT 153
 
Structural Info - The location of the helices and the 
sheets is determined by the crystallographer.  
Not by the modeling software.  If this info is not in
the PDB file, the modeling software will not know 
where to draw the ribbons in a ribbon diagram.
 
 
HELIX    1   A ALA     56  CYS     58  5                                1SGT 154
HELIX    2  B1 ASP    165  TYR    172  1                                1SGT 155
HELIX    3  B2 GLY    173  GLU    175  5                                1SGT 156
HELIX    4  C1 VAL    231  ARG    243  1                                1SGT 157
HELIX    5  C2 ALA    242  THR    244  5                                1SGT 158
SHEET    1  S1 7 MET    30  LEU    33  0                                1SGT 159
SHEET    2  S1 7 CYS    42  ALA    48 -1  O  GLY    44   N  VAL    31   1SGT 160
SHEET    3  S1 7 ILE    51  THR    54 -1  O  LEU    53   N  ALA    45   1SGT 161
SHEET    4  S1 7 ALA   104  LEU   108 -1  O  ILE   106   N  VAL    52   1SGT 162
SHEET    5  S1 7 VAL    81  GLN    90 -1  O  LEU    89   N  LEU   105   1SGT 163
SHEET    6  S1 7 THR    65  GLY    68 -1  O  GLY    68   N  VAL    81   1SGT 164
SHEET    7  S1 7 MET    30  LEU    33 -1  O  ARG    32   N  THR    67   1SGT 165
SHEET    1  S2 7 THR   135  GLY   140  0                                1SGT 166
SHEET    2  S2 7 LEU   156  VAL   163 -1  O  VAL   160   N  PHE   136   1SGT 167
SHEET    3  S2 7 GLU   180  ALA   183 -1  O  CYS   182   N  VAL   163   1SGT 168
SHEET    4  S2 7 GLY   226  GLU   230 -1  O  TYR   228   N  ILE   181   1SGT 169
SHEET    5  S2 7 TRP   207  TRP   215 -1  O  TRP   215   N  VAL   227   1SGT 170
SHEET    6  S2 7 PRO   198  LYS   202 -1  O  ARG   201   N  ILE   208   1SGT 171
SHEET    7  S2 7 THR   135  GLY   140 -1  O  THR   137   N  PHE   200   1SGT 172
TURN     1  T1 ALA    23  GLU    26                                     1SGT 173
TURN     2  T2 PHE    27  MET    30                                     1SGT 174
TURN     3  T3 LEU    33  GLY    41                                     1SGT 175
TURN     4  T4 ALA    48  ILE    51                                     1SGT 176
TURN     5  T5 ASP    72  SER    76                                     1SGT 177
TURN     6  T6 SER    76  ALA    80                                     1SGT 178
TURN     7  T7 ALA    91  TYR    94                                     1SGT 179
TURN     8  T8 THR   129  ASN   132                                     1SGT 180
TURN     9  T9 ARG   145  GLY   149                                     1SGT 181
TURN    10 T10 CYS   168  ALA   171                                     1SGT 182
TURN    11 T11 VAL   177  GLU   179                                     1SGT 183
TURN    12 T12 CYS   191  ASP   194                                     1SGT 184
TURN    13 T13 ASP   194  GLY   197                                     1SGT 185
TURN    14 T14 ASP   203  ASP   205                                     1SGT 186
TURN    15 T15 ARG   222  TYR   224                                     1SGT 187
SSBOND   1 CYS     42    CYS     58                                     1SGT 188
SSBOND   2 CYS    168    CYS    182                                     1SGT 189
SSBOND   3 CYS    191    CYS    220                                     1SGT 190
SITE     1 CAT  3 HIS    57  ASP   102  SER   195                       1SGT 191
CRYST1   72.290   50.980  120.090  90.00  90.00  90.00 C 2 2 21      8  1SGT 192
ORIGX1      1.000000  0.000000  0.000000        0.00000                 1SGT 193
ORIGX2      0.000000  1.000000  0.000000        0.00000                 1SGT 194
ORIGX3      0.000000  0.000000  1.000000        0.00000                 1SGT 195
SCALE1      0.013833  0.000000  0.000000        0.00000                 1SGT 196
SCALE2      0.000000  0.019616  0.000000        0.00000                 1SGT 197
SCALE3      0.000000  0.000000  0.008327        0.00000                 1SGT 198