PDB Full entry for 1ASH
HEADER OXYGEN STORAGE 06-JAN-95 1ASH 1ASH 2
COMPND HEMOGLOBIN (DOMAIN ONE) 1ASH 3
SOURCE (ASCARIS SUUM) RECOMBINANT FORM EXPRESSED IN 1ASH 4
SOURCE 2 (ESCHERICHIA COLI) PLASMID: PET-8C 1ASH 5
AUTHOR J.YANG,F.S.MATHEWS,A.P.KLOEK,D.E.GOLDBERG 1ASH 6
REVDAT 1 27-FEB-95 1ASH 0 1ASH 7
JRNL AUTH J.YANG,A.P.KLOEK,F.S.MATHEWS,D.E.GOLDBERG 1ASH 8
JRNL TITL THE STRUCTURE OF ASCARIS HEMOGLOBIN DOMAIN I AT 2.2 1ASH 9
JRNL TITL 2 ANGSTROMS RESOLUTION: MOLECULAR FEATURES OF OXYGEN 1ASH 10
JRNL TITL 3 AVIDITY 1ASH 11
JRNL REF TO BE PUBLISHED 1ASH 12
JRNL REFN 0353 1ASH 13
REMARK 1 1ASH 14
REMARK 1 REFERENCE 1 1ASH 15
REMARK 1 AUTH A.P.KLOEK,J.YANG,F.S.MATHEWS,D.E.GOLDBERG 1ASH 16
REMARK 1 TITL EXPRESSION, CHARACTERIZATION AND CRYSTALLIZATION OF 1ASH 17
REMARK 1 TITL 2 OXYGEN-AVID ASCARIS HEMOGLOBIN DOMAINS 1ASH 18
REMARK 1 REF J.BIOL.CHEM. V. 268 17669 1993 1ASH 19
REMARK 1 REFN ASTM JBCHA3 US ISSN 0021-9258 0071 1ASH 20
REMARK 2 1ASH 21
REMARK 2 RESOLUTION. 2.15 ANGSTROMS. 1ASH 22
REMARK 3 1ASH 23
REMARK 3 REFINEMENT. 1ASH 24
REMARK 3 PROGRAM X-PLOR 1ASH 25
REMARK 3 AUTHORS BRUNGER 1ASH 26
REMARK 3 R VALUE 0.179 1ASH 27
REMARK 3 ESD FROM LUZZATI PLOT 0.24 ANGSTROMS 1ASH 28
REMARK 3 1ASH 29
REMARK 3 RMSD BOND DISTANCES 0.016 ANGSTROMS 1ASH 30
REMARK 3 RMSD BOND ANGLES 3.167 DEGREES 1ASH 31
REMARK 3 RMSD DIHEDRAL ANGLES 21.932 DEGREES 1ASH 32
REMARK 3 RMSD IMPROPER ANGLES 1.574 DEGREES 1ASH 33
REMARK 3 1ASH 34
REMARK 3 NUMBER OF REFLECTIONS 9035 1ASH 35
REMARK 3 RESOLUTION RANGE 10.0 - 2.15 ANGSTROMS 1ASH 36
REMARK 3 DATA CUTOFF 3. SIGMA(F) 1ASH 37
REMARK 3 COMPLETENESS FOR RANGE 95.0 % 1ASH 38
REMARK 3 1ASH 39
REMARK 3 DATA COLLECTION. 1ASH 40
REMARK 3 NUMBER OF UNIQUE REFLECTIONS 9127 1ASH 41
REMARK 3 COMPLETENESS OF DATA 98.7 % 1ASH 42
REMARK 3 REJECTION CRITERIA 1.5 SIGMA(I) 1ASH 43
REMARK 3 1ASH 44
REMARK 3 SOLVENT CONTENT (VS) 45.8 % 1ASH 45
REMARK 3 MATTHEWS COEFFICIENT (VM) 2.27 ANGSTROMS**3/DA 1ASH 46
REMARK 3 1ASH 47
REMARK 3 NUMBER OF ATOMS USED IN REFINEMENT. 1ASH 48
REMARK 3 NUMBER OF PROTEIN ATOMS 1285 1ASH 49
REMARK 3 NUMBER OF NUCLEIC ACID ATOMS 0 1ASH 50
REMARK 3 NUMBER OF HETEROGEN ATOMS 0 1ASH 51
REMARK 3 NUMBER OF SOLVENT ATOMS 62 1ASH 52
REMARK 4 1ASH 53
REMARK 4 EXPERIMENTAL DETAILS 1ASH 54
REMARK 4 SINGLE CRYSTAL X-RAY DIFFRACTION 1ASH 55
REMARK 4 MONOCHROMATIC RADIATION 1ASH 56
REMARK 4 DATE OF DATA-COLLECTION (DD-MON-YY) : 20-04-1994 1ASH 57
REMARK 4 WAVELENGTH OR WAVELENGTH RANGE : 1.5418A 1ASH 58
REMARK 4 DATA REDUNDANCY : 5.07 1ASH 59
REMARK 4 MERGING R-FACTOR (INTENSITY) : 0.076 1ASH 60
REMARK 5 1ASH 61
REMARK 5 THE FOLLOWING ATOMS HAVE OCCUPANCY OF 0.0: 1ASH 62
REMARK 5 LYS 9: CD, CE 1ASH 63
REMARK 5 LYS 15: CE 1ASH 64
REMARK 5 ARG 23: CD, NE 1ASH 65
REMARK 5 SER 46: CB, OG 1ASH 66
REMARK 5 GLU 48: OE1, OE2 1ASH 67
REMARK 5 GLU 49: CD, OE1, OE2 1ASH 68
REMARK 5 THR 51: OG1, CG2 1ASH 69
REMARK 5 ASN 57: CG, OD1 1ASH 70
REMARK 5 ARG 98: CZ, NH1, NH2 1ASH 71
REMARK 5 GLU 106: CG 1ASH 72
REMARK 5 LYS 113: CG, CD, NZ 1ASH 73
REMARK 5 LYS 122: CG, CD, CE, NZ 1ASH 74
REMARK 5 THE THREE C-RESIDUES ARE MISSING FROM THE DENSITY MAP AND 1ASH 75
REMARK 5 NOT INCLUDED IN THIS ENTRY. 1ASH 76
REMARK 5 HIS 148 1ASH 77
REMARK 5 GLY 149 1ASH 78
REMARK 5 ARG 150 1ASH 79
REMARK 36 1ASH 80
REMARK 36 TOPIC: STEREOCHEMISTRY 1ASH 81
REMARK 36 1ASH 82
REMARK 36 SUBTOPIC: COVALENT BOND ANGLES (36.2) 1ASH 83
REMARK 36 1ASH 84
REMARK 36 STANDARD TEXT: 1ASH 85
REMARK 36 1ASH 86
REMARK 36 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES 1ASH 87
REMARK 36 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE 1ASH 88
REMARK 36 THAN 4*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN 1ASH 89
REMARK 36 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). 1ASH 90
REMARK 36 1ASH 91
REMARK 36 STANDARD TABLE: 1ASH 92
REMARK 36 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(2X,A4,17X,F5.1) 1ASH 93
REMARK 36 1ASH 94
REMARK 36 EXPECTED VALUES: ENGH AND HUBER, 1991 1ASH 95
REMARK 36 1ASH 96
REMARK 36 M RES CSSEQI ATM1 ATM2 ATM3 1ASH 97
REMARK 36 1ASH 98
REMARK 36 0 THR 18 N - CA - CB ANGL. DEV. = 14.6 DEGREES 1ASH 99
REMARK 36 0 MET 33 CA - CB - CG ANGL. DEV. = 15.2 DEGREES 1ASH 100
REMARK 36 0 SER 46 CA-1 - C-1 - N ANGL. DEV. = 18.6 DEGREES 1ASH 101
REMARK 36 1ASH 102
REMARK 36 TOPIC: STEREOCHEMISTRY 1ASH 103
REMARK 36 1ASH 104
REMARK 36 SUBTOPIC: TORSION ANGLES (36.4) 1ASH 105
REMARK 36 1ASH 106
REMARK 36 STANDARD TEXT: 1ASH 107
REMARK 36 1ASH 108
REMARK 36 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: 1ASH 109
REMARK 36 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; 1ASH 110
REMARK 36 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). 1ASH 111
REMARK 36 1ASH 112
REMARK 36 STANDARD TABLE: 1ASH 113
REMARK 36 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) 1ASH 114
REMARK 36 1ASH 115
REMARK 36 M RES CSSEQI PSI PHI 1ASH 116
REMARK 36 1ASH 117
REMARK 36 0 LYS 45 -3.80 -83.14 1ASH 118
REMARK 999 1ASH 119
REMARK 999 SEQUENCE 1ASH 120
REMARK 999 CLONING ARTIFACTS: ALA () 0() 1ASH 121
REMARK 999 1ASH 122
REMARK 999 CROSS REFERENCE TO SEQUENCE DATABASE 1ASH 123
REMARK 999 SWISS-PROT ENTRY NAME PDB ENTRY CHAIN NAME 1ASH 124
REMARK 999 GLB_ASCSU 1ASH 125
REMARK 999 1ASH 126
REMARK 999 SEQUENCE ADVISORY NOTICE 1ASH 127
REMARK 999 DIFFERENCE BETWEEN SWISS-PROT AND PDB SEQUENCE. 1ASH 128
REMARK 999 1ASH 129
REMARK 999 SWISS-PROT ENTRY NAME: GLB_ASCSU 1ASH 130
REMARK 999 1ASH 131
REMARK 999 SWISS-PROT RESIDUE PDB SEQRES 1ASH 132
REMARK 999 1ASH 133
REMARK 999 NAME NUMBER NAME CHAIN SEQ/INSERT CODE 1ASH 134
REMARK 999 ASN 64 SER 46 1ASH 135
REMARK 999 1ASH 136
REMARK 999 THE DEPOSITORS BELIEVE THAT THIS SEQUENCE DIFFERENCE IS A 1ASH 137
REMARK 999 POLYMORPHISM. 1ASH 138
SEQRES 1 150 ALA ASN LYS THR ARG GLU LEU CYS MET LYS SER LEU GLU 1ASH 139
SEQRES 2 150 HIS ALA LYS VAL ASP THR SER ASN GLU ALA ARG GLN ASP 1ASH 140
SEQRES 3 150 GLY ILE ASP LEU TYR LYS HIS MET PHE GLU ASN TYR PRO 1ASH 141
SEQRES 4 150 PRO LEU ARG LYS TYR PHE LYS SER ARG GLU GLU TYR THR 1ASH 142
SEQRES 5 150 ALA GLU ASP VAL GLN ASN ASP PRO PHE PHE ALA LYS GLN 1ASH 143
SEQRES 6 150 GLY GLN LYS ILE LEU LEU ALA CYS HIS VAL LEU CYS ALA 1ASH 144
SEQRES 7 150 THR TYR ASP ASP ARG GLU THR PHE ASN ALA TYR THR ARG 1ASH 145
SEQRES 8 150 GLU LEU LEU ASP ARG HIS ALA ARG ASP HIS VAL HIS MET 1ASH 146
SEQRES 9 150 PRO PRO GLU VAL TRP THR ASP PHE TRP LYS LEU PHE GLU 1ASH 147
SEQRES 10 150 GLU TYR LEU GLY LYS LYS THR THR LEU ASP GLU PRO THR 1ASH 148
SEQRES 11 150 LYS GLN ALA TRP HIS GLU ILE GLY ARG GLU PHE ALA LYS 1ASH 149
SEQRES 12 150 GLU ILE ASN LYS HIS GLY ARG 1ASH 150
FTNOTE 1 1ASH 151
FTNOTE 1 LYS 146 - HIS 147 OMEGA = 0.02 1ASH 152
FTNOTE 1 PEPTIDE BOND DEVIATES SIGNIFICANTLY FROM TRANS CONFORMATION 1ASH 153
HET HEM 301 43 PROTOPORPHYRIN IX CONTAINS FE(II) 1ASH 154
HET OXY 302 2 DIOXYGEN 1ASH 155
FORMUL 2 HEM C34 H32 N4 O4 FE1 2+ 1ASH 156
FORMUL 3 OXY O2 1ASH 157
FORMUL 4 HOH *62(H2 O1) 1ASH 158
HELIX 1 1 ASN 1 HIS 13 1 1ASH 159
HELIX 2 2 ASN 20 ASN 36 1 1ASH 160
HELIX 3 3 PRO 38 TYR 43 5 1ASH 161
HELIX 4 4 ALA 52 ASN 57 1 1ASH 162
HELIX 5 5 PRO 59 ALA 77 1 1ASH 163
HELIX 6 6 ARG 82 ASP 99 1 1ASH 164
HELIX 7 7 PRO 105 LYS 122 1 1ASH 165
HELIX 8 8 GLU 127 ILE 144 1 1ASH 166
CRYST1 63.460 63.460 69.920 90.00 90.00 120.00 P 31 2 1 6 1ASH 167
ORIGX1 1.000000 0.000000 0.000000 0.00000 1ASH 168
ORIGX2 0.000000 1.000000 0.000000 0.00000 1ASH 169
ORIGX3 0.000000 0.000000 1.000000 0.00000 1ASH 170
SCALE1 0.015758 0.009098 0.000000 0.00000 1ASH 171
SCALE2 0.000000 0.018196 0.000000 0.00000 1ASH 172
SCALE3 0.000000 0.000000 0.014302 0.00000 1ASH 173
ATOM 1 N ALA 0 11.081 1.847 9.557 1.00 64.40 1ASH 174