HEADER HYDROLASE (PHOSPHORIC DIESTER) 10-JUN-88 7RSA 7RSA 3 COMPND RIBONUCLEASE A (PHOSPHATE-FREE) (E.C.3.1.27.5) 7RSAA 1 SOURCE BOVINE (BOS $TAURUS) PANCREAS 7RSA 5 AUTHOR A.WLODAWER,G.L.GILLILAND 7RSA 6 REVDAT 3 15-JAN-93 7RSAB 2 CONECT 7RSAB 1 REVDAT 2 15-OCT-89 7RSAA 1 COMPND 7RSAA 2 REVDAT 1 09-OCT-88 7RSA 0 7RSA 7 JRNL AUTH A.WLODAWER,L.A.SVENSSON,L.SJOLIN,G.L.GILLILAND 7RSA 8 JRNL TITL STRUCTURE OF PHOSPHATE-*FREE RIBONUCLEASE *A 7RSA 9 JRNL TITL 2 REFINED AT 1.26 ANGSTROMS 7RSA 10 JRNL REF BIOCHEMISTRY V. 27 2705 1988 7RSA 11 JRNL REFN ASTM BICHAW US ISSN 0006-2960 033 7RSA 12 REMARK 1 7RSA 13 REMARK 1 REFERENCE 1 7RSA 14 REMARK 1 AUTH L.A.SVENSSON,L.SJOLIN,G.L.GILLILAND,B.C.FINZEL, 7RSA 15 REMARK 1 AUTH 2 A.WLODAWER 7RSA 16 REMARK 1 TITL MULTIPLE CONFORMATIONS OF AMINO ACID RESIDUES IN 7RSA 17 REMARK 1 TITL 2 RIBONUCLEASE *A 7RSA 18 REMARK 1 REF PROTEINS.STRUCT.,FUNCT., V. 1 370 1986 7RSA 19 REMARK 1 REF 2 GENET. 7RSA 20 REMARK 1 REFN ASTM PSFGEY US ISSN 0887-3585 867 7RSA 21 REMARK 1 REFERENCE 2 7RSA 22 REMARK 1 AUTH A.WLODAWER,N.BORKAKOTI,D.S.MOSS,B.HOWLIN 7RSA 23 REMARK 1 TITL COMPARISON OF TWO INDEPENDENTLY REFINED MODELS OF 7RSA 24 REMARK 1 TITL 2 RIBONUCLEASE-*A 7RSA 25 REMARK 1 REF ACTA CRYSTALLOGR.,SECT.B V. 42 379 1986 7RSA 26 REMARK 1 REFN ASTM ASBSDK DK ISSN 0108-7681 622 7RSA 27 REMARK 1 REFERENCE 3 7RSA 28 REMARK 1 AUTH A.WLODAWER,R.BOTT,L.SJOLIN 7RSA 29 REMARK 1 TITL THE REFINED CRYSTAL STRUCTURE OF RIBONUCLEASE A 7RSA 30 REMARK 1 TITL 2 AT 2.0 ANGSTROMS RESOLUTION 7RSA 31 REMARK 1 REF J.BIOL.CHEM. V.257 1325 1982 7RSA 32 REMARK 1 REFN ASTM JBCHA3 US ISSN 0021-9258 071 7RSA 33 REMARK 2 7RSA 34 REMARK 2 RESOLUTION. 1.26 ANGSTROMS. 7RSA 35 REMARK 3 7RSA 36 REMARK 3 REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J. 7RSA 37 REMARK 3 KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*, FFT VERSION 7RSA 38 REMARK 3 IMPLEMENTED BY B. FINZEL). THE R VALUE IS 0.15. THE RMS 7RSA 39 REMARK 3 DEVIATION FROM IDEALITY OF THE BOND LENGTHS IS 0.024 7RSA 40 REMARK 3 ANGSTROMS. ALL WATER IS D20 (IDENTIFIED AS DOD ON THE 7RSA 41 REMARK 3 *HETATM* RECORDS BELOW). ALL THE HYDROGEN ATOMS WERE 7RSA 42 REMARK 3 TIGHTLY COUPLED TO PARENT ATOMS DURING REFINEMENT. 7RSA 43 REMARK 4 7RSA 44 REMARK 4 SOME ATOMS IN RESIDUES 7 AND 31 HAVE AN OCCUPANCY LESS THAN 7RSA 45 REMARK 4 1.0. THESE ATOMS WERE POORLY DEFINED IN THE ELECTRON 7RSA 46 REMARK 4 DENSITY AND THEIR OCCUPANCY WAS LOWERED. 7RSA 47 REMARK 5 7RSA 48 REMARK 5 SOME WATER MOLECULES ARE CLOSER THAN 2.8 ANGSTROMS FROM 7RSA 49 REMARK 5 OTHER WATER MOLECULES. THEY MAY REPRESENT ALTERNATELY 7RSA 50 REMARK 5 OCCUPIED SITES OR SEPARATE NETWORKS. SEE THE PAPER CITED 7RSA 51 REMARK 5 ON THE *JRNL* RECORDS ABOVE FOR MORE DETAILS. 7RSA 52 REMARK 6 7RSA 53 REMARK 6 THIS STRUCTURE CONTAINS TWO SHEETS. SHEET S1 COMPRISES 7RSA 54 REMARK 6 THREE STRANDS. IN THE SECOND STRAND OF SHEET S1, RESIDUES 7RSA 55 REMARK 6 88 AND 89 *BULGE OUT*. IN ORDER TO REPRESENT THIS BREAK 7RSA 56 REMARK 6 IN STRAND 2, TWO SHEETS (S1A AND S1B) ARE DEFINED BELOW. 7RSA 57 REMARK 6 STRANDS 1 AND 3 OF *SHEETS* S1A AND S1B ARE, THEREFORE, 7RSA 58 REMARK 6 IDENTICAL AND STRAND 2 DIFFERS. SHEET S2 COMPRISES FOUR 7RSA 59 REMARK 6 STRANDS. RESIDUE 120 DOES NOT PROPERLY BELONG IN STRAND 7RSA 60 REMARK 6 4 OF SHEET S2. IN ORDER TO REPRESENT THIS BREAK IN STRAND 7RSA 61 REMARK 6 4, TWO SHEETS (S2A AND S2B) ARE DEFINED BELOW. STRANDS 7RSA 62 REMARK 6 1,2,3 OF *SHEETS* S2A AND S2B ARE, THEREFORE, IDENTICAL 7RSA 63 REMARK 6 AND STRAND 4 DIFFERS. 7RSA 64 REMARK 7 7RSA 65 REMARK 7 THE SIDE CHAINS OF THE RESIDUES GIVEN IN SITE *ACT* FORM 7RSA 66 REMARK 7 THE ACTIVE SITE OF THE ENZYME. 7RSA 67 REMARK 8 7RSA 68 REMARK 8 HYDROGEN AND DEUTERIUM ATOMS IN THIS ENTRY HAVE BEEN 7RSA 69 REMARK 8 ASSIGNED NAMES CONSISTENT WITH THE RECOMMENDATIONS OF THE 7RSA 70 REMARK 8 IUPAC-IUB COMMISSION ON BIOCHEMICAL NOMENCLATURE (E.G. 7RSA 71 REMARK 8 J.MOL.BIOL. (1970) VOL.52, PP 1-17). WE HAVE FOLLOWED RULE 7RSA 72 REMARK 8 4.4 OF THE RECOMMENDATIONS WITH THE FOLLOWING MODIFICATION- 7RSA 73 REMARK 8 WHEN MORE THAN ONE HYDROGEN ATOM IS BONDED TO A SINGLE 7RSA 74 REMARK 8 NON-HYDROGEN ATOM, THE HYDROGEN ATOM NUMBER DESIGNATION IS 7RSA 75 REMARK 8 GIVEN AS THE FIRST CHARACTER OF THE ATOM NAME RATHER THAN 7RSA 76 REMARK 8 AS THE LAST CHARACTER (E.G. H*BETA*1 IS DENOTED AS 1HB ). 7RSA 77 REMARK 9 7RSAA 3 REMARK 9 CORRECTION. REVISE E.C. CODE ON COMPND RECORD. 15-OCT-89. 7RSAA 4 REMARK 10 7RSAB 2 REMARK 10 CORRECTION. CORRECT CONECT RECORDS. 15-JAN-93. 7RSAB 3 SEQRES 1 124 LYS GLU THR ALA ALA ALA LYS PHE GLU ARG GLN HIS MET 7RSA 78 SEQRES 2 124 ASP SER SER THR SER ALA ALA SER SER SER ASN TYR CYS 7RSA 79 SEQRES 3 124 ASN GLN MET MET LYS SER ARG ASN LEU THR LYS ASP ARG 7RSA 80 SEQRES 4 124 CYS LYS PRO VAL ASN THR PHE VAL HIS GLU SER LEU ALA 7RSA 81 SEQRES 5 124 ASP VAL GLN ALA VAL CYS SER GLN LYS ASN VAL ALA CYS 7RSA 82 SEQRES 6 124 LYS ASN GLY GLN THR ASN CYS TYR GLN SER TYR SER THR 7RSA 83 SEQRES 7 124 MET SER ILE THR ASP CYS ARG GLU THR GLY SER SER LYS 7RSA 84 SEQRES 8 124 TYR PRO ASN CYS ALA TYR LYS THR THR GLN ALA ASN LYS 7RSA 85 SEQRES 9 124 HIS ILE ILE VAL ALA CYS GLU GLY ASN PRO TYR VAL PRO 7RSA 86 SEQRES 10 124 VAL HIS PHE ASP ALA SER VAL 7RSA 87 FTNOTE 1 7RSA 88 FTNOTE 1 RESIDUES 93 AND 114 ARE CIS PROLINES. 7RSA 89 FTNOTE 2 7RSA 90 FTNOTE 2 SEE REMARK 4. 7RSA 91 HET TBU 1 15 2-METHYL-2-PROPANOL(T-BUTYL ALCOHOL) 7RSA 92 HET DOD -999 1 DEUTERATED WATER 7RSA 93 FORMUL 2 TBU C4 H10 O1 7RSA 94 FORMUL 3 DOD *189(D2 O1) 7RSA 95 HELIX 1 H1 THR 3 MET 13 1 7RSA 96 HELIX 2 H2 ASN 24 ASN 34 1 RESIDUE 34 IN 3/10 CONFIG 7RSA 97 HELIX 3 H3 SER 50 GLN 60 1 RESIDUES 56-60 IN 3/10 CONFIG 7RSA 98 SHEET 1 S1A 3 LYS 41 HIS 48 0 7RSA 99 SHEET 2 S1A 3 MET 79 THR 87 -1 N GLU 86 O PRO 42 7RSA 100 SHEET 3 S1A 3 ASN 94 LYS 104 -1 O LYS 104 N MET 79 7RSA 101 SHEET 1 S1B 3 LYS 41 HIS 48 0 7RSA 102 SHEET 2 S1B 3 SER 90 LYS 91 -1 7RSA 103 SHEET 3 S1B 3 ASN 94 LYS 104 -1 O ASN 94 N LYS 91 7RSA 104 SHEET 1 S2A 4 LYS 61 ALA 64 0 7RSA 105 SHEET 2 S2A 4 ASN 71 SER 75 -1 O CYS 72 N VAL 63 7RSA 106 SHEET 3 S2A 4 HIS 105 ASN 113 -1 O VAL 108 N TYR 73 7RSA 107 SHEET 4 S2A 4 PRO 114 HIS 119 -1 O VAL 116 N GLU 111 7RSA 108 SHEET 1 S2B 4 LYS 61 ALA 64 0 7RSA 109 SHEET 2 S2B 4 ASN 71 SER 75 -1 O CYS 72 N VAL 63 7RSA 110 SHEET 3 S2B 4 HIS 105 ASN 113 -1 O VAL 108 N TYR 73 7RSA 111 SHEET 4 S2B 4 ASP 121 VAL 124 -1 N VAL 124 O HIS 105 7RSA 112 SSBOND 1 CYS 26 CYS 84 7RSA 113 SSBOND 2 CYS 40 CYS 95 7RSA 114 SSBOND 3 CYS 58 CYS 110 7RSA 115 SSBOND 4 CYS 65 CYS 72 7RSA 116 SITE 1 ACT 9 HIS 12 LYS 41 VAL 43 ASN 44 7RSA 117 SITE 2 ACT 9 THR 45 HIS 119 PHE 120 ASP 121 7RSA 118 SITE 3 ACT 9 SER 123 7RSA 119 CRYST1 30.180 38.400 53.320 90.00 105.85 90.00 P 21 2 7RSA 120 ORIGX1 1.000000 0.000000 0.283914 0.00000 7RSA 121 ORIGX2 0.000000 1.000000 0.000000 0.00000 7RSA 122 ORIGX3 0.000000 0.000000 1.039523 0.00000 7RSA 123 SCALE1 0.033135 0.000000 0.009407 0.00000 7RSA 124 SCALE2 0.000000 0.026042 0.000000 0.00000 7RSA 125 SCALE3 0.000000 0.000000 0.019496 0.00000 7RSA 126