HEADER HYDROLASE 09-AUG-94 1XYO 1XYO 2 COMPND MOLECULE: ENDO-1,4-BETA-XYLANASE II; 1XYO 3 COMPND 2 SYNONYM: XYNII; 1XYO 4 COMPND 3 EC: 3.2.1.8; 1XYO 5 COMPND 4 OTHER_DETAILS: PH 4.5 1XYO 6 SOURCE ORGANISM_SCIENTIFIC: TRICHODERMA REESEI; 1XYO 7 SOURCE 2 STRAIN: RUT-C30 1XYO 8 KEYWDS XYLANASE 1XYO 9 EXPDTA X-RAY DIFFRACTION 1XYO 10 AUTHOR J.ROUVINEN,A.TORRONEN 1XYO 11 REVDAT 1 08-AUG-95 1XYO 0 1XYO 12 JRNL AUTH A.TORRONEN,J.ROUVINEN 1XYO 13 JRNL TITL STRUCTURAL COMPARISON OF TWO MAJOR 1XYO 14 JRNL TITL 2 ENDO-1,4-BETA-XYLANASES FROM TRICHODREMA REESEI 1XYO 15 JRNL REF BIOCHEMISTRY V. 34 847 1995 1XYO 16 JRNL REFN ASTM BICHAW US ISSN 0006-2960 0033 1XYO 17 REMARK 1 1XYO 18 REMARK 1 REFERENCE 1 1XYO 19 REMARK 1 AUTH A.TORRONEN,A.HARKKI,J.ROUVINEN 1XYO 20 REMARK 1 TITL THREE-DIMENSIONAL STRUCTURE OF 1XYO 21 REMARK 1 TITL 2 ENDO-1,4-BETA-XYLANASE II FROM TRICHODERMA REESEI: 1XYO 22 REMARK 1 TITL 3 TWO CONFORMATIONAL STATES IN THE ACTIVE SITE 1XYO 23 REMARK 1 REF EMBO J. V. 13 2493 1994 1XYO 24 REMARK 1 REFN ASTM EMJODG UK ISSN 0261-4189 0897 1XYO 25 REMARK 2 1XYO 26 REMARK 2 RESOLUTION. 1.5 ANGSTROMS. 1XYO 27 REMARK 3 1XYO 28 REMARK 3 REFINEMENT. 1XYO 29 REMARK 3 PROGRAM X-PLOR 1XYO 30 REMARK 3 AUTHORS BRUNGER 1XYO 31 REMARK 3 R VALUE 0.190 1XYO 32 REMARK 3 MEAN B VALUE 17.81 ANGSTROMS**2 1XYO 33 REMARK 3 RMSD BOND DISTANCES 0.008 ANGSTROMS 1XYO 34 REMARK 3 RMSD BOND ANGLES 1.6 DEGREES 1XYO 35 REMARK 3 RMSD IMPROPER ANGLES 1.2 DEGREES 1XYO 36 REMARK 3 1XYO 37 REMARK 3 NUMBER OF REFLECTIONS 40728 1XYO 38 REMARK 3 RESOLUTION RANGE 1.5 - 8.0 ANGSTROMS 1XYO 39 REMARK 3 DATA CUTOFF 1. SIGMA(F) 1XYO 40 REMARK 3 1XYO 41 REMARK 3 DATA COLLECTION. 1XYO 42 REMARK 3 NUMBER OF UNIQUE REFLECTIONS 41141 1XYO 43 REMARK 3 COMPLETENESS OF DATA 68. % 1XYO 44 REMARK 3 REJECTION CRITERIA 1. SIGMA(F) 1XYO 45 REMARK 3 1XYO 46 REMARK 3 NUMBER OF ATOMS USED IN REFINEMENT. 1XYO 47 REMARK 3 NUMBER OF PROTEIN ATOMS 3960 1XYO 48 REMARK 3 NUMBER OF NUCLEIC ACID ATOMS 0 1XYO 49 REMARK 3 NUMBER OF HETEROGEN ATOMS 0 1XYO 50 REMARK 3 NUMBER OF SOLVENT ATOMS 271 1XYO 51 REMARK 4 1XYO 52 REMARK 4 SOLVENT ATOMS ARE REPRESENTED IN ONE SECTION WITHOUT 1XYO 53 REMARK 4 ASSIGNMENT TO THE *A* OR *B* CHAIN. 1XYO 54 REMARK 5 1XYO 55 REMARK 5 MTRIX 1XYO 56 REMARK 5 THE TRANSFORMATIONS PRESENTED ON MTRIX RECORDS BELOW 1XYO 57 REMARK 5 DESCRIBE NON-CRYSTALLOGRAPHIC RELATIONSHIPS AMONG THE 1XYO 58 REMARK 5 VARIOUS DOMAINS IN THIS ENTRY. APPLYING THE APPROPRIATE 1XYO 59 REMARK 5 MTRIX TRANSFORMATION TO THE RESIDUES LISTED FIRST WILL 1XYO 60 REMARK 5 YIELD APPROXIMATE COORDINATES FOR THE RESIDUES LISTED 1XYO 61 REMARK 5 SECOND. 1XYO 62 REMARK 5 1XYO 63 REMARK 5 APPLIED TO TRANSFORMED TO 1XYO 64 REMARK 5 MTRIX RESIDUES RESIDUES RMSD 1XYO 65 REMARK 5 M1 A 1 .. A 190 B 1 .. B 190 0.245 1XYO 66 REMARK 6 1XYO 67 REMARK 6 THE FOLLOWING SOLVENT MOLECULES LIE FARTHER THAN EXPECTED 1XYO 68 REMARK 6 FROM THE PROTEIN OR NUCLEIC ACID MOLECULE AND MAY BE 1XYO 69 REMARK 6 ASSOCIATED WITH A SYMMETRY RELATED MOLECULE (M=MODEL 1XYO 70 REMARK 6 NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE 1XYO 71 REMARK 6 NUMBER; I=INSERTION CODE): 1XYO 72 REMARK 6 1XYO 73 REMARK 6 M RES CSSEQI 1XYO 74 REMARK 6 0 HOH 567 DISTANCE = 5.84 ANGSTROMS 1XYO 75 REMARK 6 0 HOH 686 DISTANCE = 6.52 ANGSTROMS 1XYO 76 REMARK 6 0 HOH 690 DISTANCE = 5.51 ANGSTROMS 1XYO 77 REMARK 18 1XYO 78 REMARK 18 EXPERIMENTAL DETAILS. 1XYO 79 REMARK 18 DATE OF DATA COLLECTION : 10-JUL-94 1XYO 80 REMARK 18 MONOCHROMATIC (Y/N) : Y 1XYO 81 REMARK 18 LAUE (Y/N) : N 1XYO 82 REMARK 18 WAVELENGTH OR RANGE (A) : 1.54 1XYO 83 REMARK 18 DETECTOR TYPE : R-AXIS IIC 1XYO 84 REMARK 18 DATA REDUNDANCY : 1.9 1XYO 85 REMARK 18 MERGING R VALUE (INTENSITY) : 0.0778 1XYO 86 REMARK 19 1XYO 87 REMARK 19 SOLVENT CONTENT (VS) : 45.0 % 1XYO 88 REMARK 999 1XYO 89 REMARK 999 CROSS REFERENCE TO SEQUENCE DATABASE 1XYO 90 REMARK 999 SWISS-PROT ENTRY NAME PDB ENTRY CHAIN NAME 1XYO 91 REMARK 999 XYN2_TRIRE 1XYO 92 SEQRES 1 A 190 PCA THR ILE GLN PRO GLY THR GLY TYR ASN ASN GLY TYR 1XYO 93 SEQRES 2 A 190 PHE TYR SER TYR TRP ASN ASP GLY HIS GLY GLY VAL THR 1XYO 94 SEQRES 3 A 190 TYR THR ASN GLY PRO GLY GLY GLN PHE SER VAL ASN TRP 1XYO 95 SEQRES 4 A 190 SER ASN SER GLY ASN PHE VAL GLY GLY LYS GLY TRP GLN 1XYO 96 SEQRES 5 A 190 PRO GLY THR LYS ASN LYS VAL ILE ASN PHE SER GLY SER 1XYO 97 SEQRES 6 A 190 TYR ASN PRO ASN GLY ASN SER TYR LEU SER VAL TYR GLY 1XYO 98 SEQRES 7 A 190 TRP SER ARG ASN PRO LEU ILE GLU TYR TYR ILE VAL GLU 1XYO 99 SEQRES 8 A 190 ASN PHE GLY THR TYR ASN PRO SER THR GLY ALA THR LYS 1XYO 100 SEQRES 9 A 190 LEU GLY GLU VAL THR SER ASP GLY SER VAL TYR ASP ILE 1XYO 101 SEQRES 10 A 190 TYR ARG THR GLN ARG VAL ASN GLN PRO SER ILE ILE GLY 1XYO 102 SEQRES 11 A 190 THR ALA THR PHE TYR GLN TYR TRP SER VAL ARG ARG ASN 1XYO 103 SEQRES 12 A 190 HIS ARG SER SER GLY SER VAL ASN THR ALA ASN HIS PHE 1XYO 104 SEQRES 13 A 190 ASN ALA TRP ALA GLN GLN GLY LEU THR LEU GLY THR MET 1XYO 105 SEQRES 14 A 190 ASP TYR GLN ILE VAL ALA VAL GLU GLY TYR PHE SER SER 1XYO 106 SEQRES 15 A 190 GLY SER ALA SER ILE THR VAL SER 1XYO 107 SEQRES 1 B 190 PCA THR ILE GLN PRO GLY THR GLY TYR ASN ASN GLY TYR 1XYO 108 SEQRES 2 B 190 PHE TYR SER TYR TRP ASN ASP GLY HIS GLY GLY VAL THR 1XYO 109 SEQRES 3 B 190 TYR THR ASN GLY PRO GLY GLY GLN PHE SER VAL ASN TRP 1XYO 110 SEQRES 4 B 190 SER ASN SER GLY ASN PHE VAL GLY GLY LYS GLY TRP GLN 1XYO 111 SEQRES 5 B 190 PRO GLY THR LYS ASN LYS VAL ILE ASN PHE SER GLY SER 1XYO 112 SEQRES 6 B 190 TYR ASN PRO ASN GLY ASN SER TYR LEU SER VAL TYR GLY 1XYO 113 SEQRES 7 B 190 TRP SER ARG ASN PRO LEU ILE GLU TYR TYR ILE VAL GLU 1XYO 114 SEQRES 8 B 190 ASN PHE GLY THR TYR ASN PRO SER THR GLY ALA THR LYS 1XYO 115 SEQRES 9 B 190 LEU GLY GLU VAL THR SER ASP GLY SER VAL TYR ASP ILE 1XYO 116 SEQRES 10 B 190 TYR ARG THR GLN ARG VAL ASN GLN PRO SER ILE ILE GLY 1XYO 117 SEQRES 11 B 190 THR ALA THR PHE TYR GLN TYR TRP SER VAL ARG ARG ASN 1XYO 118 SEQRES 12 B 190 HIS ARG SER SER GLY SER VAL ASN THR ALA ASN HIS PHE 1XYO 119 SEQRES 13 B 190 ASN ALA TRP ALA GLN GLN GLY LEU THR LEU GLY THR MET 1XYO 120 SEQRES 14 B 190 ASP TYR GLN ILE VAL ALA VAL GLU GLY TYR PHE SER SER 1XYO 121 SEQRES 15 B 190 GLY SER ALA SER ILE THR VAL SER 1XYO 122 FTNOTE 1 1XYO 123 FTNOTE 1 CIS PROLINE - PRO A 53 1XYO 124 FTNOTE 2 1XYO 125 FTNOTE 2 CIS PROLINE - PRO A 83 1XYO 126 FTNOTE 3 1XYO 127 FTNOTE 3 CIS PROLINE - PRO B 53 1XYO 128 FTNOTE 4 1XYO 129 FTNOTE 4 CIS PROLINE - PRO B 83 1XYO 130 FORMUL 3 HOH *270(H2 O1) 1XYO 131 CRYST1 81.550 60.640 38.250 90.00 94.46 90.00 P 21 4 1XYO 132 ORIGX1 1.000000 0.000000 0.000000 0.00000 1XYO 133 ORIGX2 0.000000 1.000000 0.000000 0.00000 1XYO 134 ORIGX3 0.000000 0.000000 1.000000 0.00000 1XYO 135 SCALE1 0.012262 0.000000 0.000956 0.00000 1XYO 136 SCALE2 0.000000 0.016491 0.000000 0.00000 1XYO 137 SCALE3 0.000000 0.000000 0.026223 0.00000 1XYO 138 MTRIX1 1 0.986600 -0.024599 0.161600 39.99320 1 1XYO 139 MTRIX2 1 -0.025499 -0.999699 0.003700 58.04410 1 1XYO 140 MTRIX3 1 0.161400 -0.007799 -0.986899 12.73330 1 1XYO 141