HEADER SWEET TASTING PROTEIN 10-JUN-94 1THV 1THV 2 COMPND THAUMATIN ISOFORM A (ORTHORHOMBIC CRYSTAL FORM) 1THV 3 SOURCE AFRICAN BERRY (THAUMATOCOCCUS DANIELLII) 1THV 4 AUTHOR T.-P.KO,J.DAY,A.GREENWOOD,A.MCPHERSON 1THV 5 REVDAT 1 20-DEC-94 1THV 0 1THV 6 JRNL AUTH T.-P.KO,J.DAY,A.GREENWOOD,A.MCPHERSON 1THV 7 JRNL TITL THE STRUCTURES OF THREE CRYSTAL FORMS OF THE SWEET 1THV 8 JRNL TITL 2 PROTEIN THAUMATIN 1THV 9 JRNL REF TO BE PUBLISHED 1THV 10 JRNL REFN 0353 1THV 11 REMARK 1 1THV 12 REMARK 2 1THV 13 REMARK 2 RESOLUTION. 1.75 ANGSTROMS. 1THV 14 REMARK 3 1THV 15 REMARK 3 REFINEMENT. 1THV 16 REMARK 3 PROGRAM TNT 1THV 17 REMARK 3 AUTHORS TRONRUD,TEN EYCK,MATTHEWS 1THV 18 REMARK 3 R VALUE 0.165 1THV 19 REMARK 3 RMSD BOND DISTANCES 0.019 ANGSTROMS 1THV 20 REMARK 3 RMSD BOND ANGLES 2.93 DEGREES 1THV 21 REMARK 3 1THV 22 REMARK 3 NUMBER OF REFLECTIONS 19668 1THV 23 REMARK 3 RESOLUTION RANGE 12.0 - 1.75 ANGSTROMS 1THV 24 REMARK 3 DATA CUTOFF 3.0 SIGMA(F) 1THV 25 REMARK 3 1THV 26 REMARK 3 NUMBER OF PROTEIN ATOMS 1151 1THV 27 REMARK 3 NUMBER OF SOLVENT ATOMS 123 1THV 28 REMARK 4 1THV 29 REMARK 4 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES 1THV 30 REMARK 4 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE 1THV 31 REMARK 4 THAN 4.0*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN 1THV 32 REMARK 4 IDENTIFIER; SEQ=SEQUENCE NUMBER; I=INSERTION CODE). 1THV 33 REMARK 4 1THV 34 REMARK 4 COVALENT BOND LENGTHS: 1THV 35 REMARK 4 M RES C SEQI ATM1 ATM2 (FROM ENGH AND HUBER, 1991) 1THV 36 REMARK 4 0 ASP 101 CG - OD1 DIST. DEV. = 0.10 ANGSTROMS 1THV 37 REMARK 4 1THV 38 REMARK 4 COVALENT BOND ANGLES: 1THV 39 REMARK 4 M RES C SEQI ATM1 ATM2 ATM3 (FROM ENGH AND HUBER,1991) 1THV 40 REMARK 4 0 SER 61 CA - CB - OG ANGL. DEV. = 14.2 DEGREES 1THV 41 REMARK 4 0 ARG 76 CG - CD - NE ANGL. DEV. = 16.3 DEGREES 1THV 42 REMARK 4 0 ARG 76 CD - NE - CZ ANGL. DEV. = 14.3 DEGREES 1THV 43 REMARK 4 0 GLY 120 N - CA - C ANGL. DEV. = 11.5 DEGREES 1THV 44 REMARK 4 0 CYS 159 C - CA - CB ANGL. DEV. = 11.9 DEGREES 1THV 45 REMARK 4 0 THR 189 N - CA - CB ANGL. DEV. = 13.8 DEGREES 1THV 46 REMARK 5 1THV 47 REMARK 5 CROSS REFERENCE TO SEQUENCE DATABASE 1THV 48 REMARK 5 SWISS-PROT ENTRY NAME PDB ENTRY CHAIN NAME 1THV 49 REMARK 5 THM1_THADA 1THV 50 REMARK 5 1THV 51 REMARK 5 SEQUENCE ADVISORY NOTICE 1THV 52 REMARK 5 DIFFERENCE BETWEEN SWISS-PROT AND PDB SEQUENCE. 1THV 53 REMARK 5 1THV 54 REMARK 5 SWISS-PROT ENTRY NAME: THM1_THADA 1THV 55 REMARK 5 1THV 56 REMARK 5 SWISS-PROT RESIDUE PDB SEQRES 1THV 57 REMARK 5 1THV 58 REMARK 5 NAME NUMBER NAME CHAIN SEQ/INSERT CODE 1THV 59 REMARK 5 ASN 113 ASP 113 1THV 60 SEQRES 1 207 ALA THR PHE GLU ILE VAL ASN ARG CYS SER TYR THR VAL 1THV 61 SEQRES 2 207 TRP ALA ALA ALA SER LYS GLY ASP ALA ALA LEU ASP ALA 1THV 62 SEQRES 3 207 GLY GLY ARG GLN LEU ASN SER GLY GLU SER TRP THR ILE 1THV 63 SEQRES 4 207 ASN VAL GLU PRO GLY THR ASN GLY GLY LYS ILE TRP ALA 1THV 64 SEQRES 5 207 ARG THR ASP CYS TYR PHE ASP ASP SER GLY SER GLY ILE 1THV 65 SEQRES 6 207 CYS LYS THR GLY ASP CYS GLY GLY LEU LEU ARG CYS LYS 1THV 66 SEQRES 7 207 ARG PHE GLY ARG PRO PRO THR THR LEU ALA GLU PHE SER 1THV 67 SEQRES 8 207 LEU ASN GLN TYR GLY LYS ASP TYR ILE ASP ILE SER ASN 1THV 68 SEQRES 9 207 ILE LYS GLY PHE ASN VAL PRO MET ASP PHE SER PRO THR 1THV 69 SEQRES 10 207 THR ARG GLY CYS ARG GLY VAL ARG CYS ALA ALA ASP ILE 1THV 70 SEQRES 11 207 VAL GLY GLN CYS PRO ALA LYS LEU LYS ALA PRO GLY GLY 1THV 71 SEQRES 12 207 GLY CYS ASN ASP ALA CYS THR VAL PHE GLN THR SER GLU 1THV 72 SEQRES 13 207 TYR CYS CYS THR THR GLY LYS CYS GLY PRO THR GLU TYR 1THV 73 SEQRES 14 207 SER ARG PHE PHE LYS ARG LEU CYS PRO ASP ALA PHE SER 1THV 74 SEQRES 15 207 TYR VAL LEU ASP LYS PRO THR THR VAL THR CYS PRO GLY 1THV 75 SEQRES 16 207 SER SER ASN TYR ARG VAL THR PHE CYS PRO THR ALA 1THV 76 FTNOTE 1 1THV 77 FTNOTE 1 CIS PROLINE - PRO 84 1THV 78 FORMUL 2 HOH *123(H2 O1) 1THV 79 SSBOND 1 CYS 9 CYS 204 1THV 80 SSBOND 2 CYS 56 CYS 66 1THV 81 SSBOND 3 CYS 71 CYS 77 1THV 82 SSBOND 4 CYS 121 CYS 193 1THV 83 SSBOND 5 CYS 126 CYS 177 1THV 84 SSBOND 6 CYS 134 CYS 145 1THV 85 SSBOND 7 CYS 149 CYS 158 1THV 86 SSBOND 8 CYS 159 CYS 164 1THV 87 CRYST1 44.300 63.700 72.700 90.00 90.00 90.00 P 21 21 21 4 1THV 88 ORIGX1 1.000000 0.000000 0.000000 0.00000 1THV 89 ORIGX2 0.000000 1.000000 0.000000 0.00000 1THV 90 ORIGX3 0.000000 0.000000 1.000000 0.00000 1THV 91 SCALE1 0.022573 0.000000 0.000000 0.00000 1THV 92 SCALE2 0.000000 0.015699 0.000000 0.00000 1THV 93 SCALE3 0.000000 0.000000 0.013755 0.00000 1THV 94