HEADER CALCIUM BINDING PROTEIN 24-JUN-91 4CLN 4CLN 2 COMPND CALMODULIN 4CLN 3 SOURCE (DROSOPHILA $MELANOGASTER) EXPRESSED IN (ESCHERICHIA $COLI) 4CLN 4 AUTHOR D.A.TAYLOR,J.S.SACK,J.F.MAUNE,K.BECKINGHAM,F.A.QUIOCHO 4CLN 5 REVDAT 1 15-JUL-92 4CLN 0 4CLN 6 JRNL AUTH D.A.TAYLOR,J.S.SACK,J.F.MAUNE,K.BECKINGHAM, 4CLN 7 JRNL AUTH 2 F.A.QUIOCHO 4CLN 8 JRNL TITL STRUCTURE OF A RECOMBINANT CALMODULIN FROM 4CLN 9 JRNL TITL 2 DROSOPHILA $MELANOGASTER REFINED AT 2.2-*ANGSTROMS 4CLN 10 JRNL TITL 3 RESOLUTION 4CLN 11 JRNL REF J.BIOL.CHEM. V. 266 21375 1991 4CLN 12 JRNL REFN ASTM JBCHA3 US ISSN 0021-9258 071 4CLN 13 REMARK 1 4CLN 14 REMARK 1 REFERENCE 1 4CLN 15 REMARK 1 AUTH V.L.SMITH,K.E.DOYLE,J.F.MAUNE,R.P.MUNJAAL, 4CLN 16 REMARK 1 AUTH 2 K.BECKINGHAM 4CLN 17 REMARK 1 TITL STRUCTURE AND SEQUENCE OF THE DROSOPHILA 4CLN 18 REMARK 1 TITL 2 $MELANOGASTER CALMODULIN GENE 4CLN 19 REMARK 1 REF J.MOL.BIOL. V. 196 471 1987 4CLN 20 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 4CLN 21 REMARK 2 4CLN 22 REMARK 2 RESOLUTION. 2.2 ANGSTROMS. 4CLN 23 REMARK 3 4CLN 24 REMARK 3 REFINEMENT. MOLECULAR DYNAMICS REFINEMENT BY THE METHOD OF 4CLN 25 REMARK 3 A. BRUNGER, J. KURIYAN, AND M. KARPLUS (PROGRAM *XPLOR*) 4CLN 26 REMARK 3 AND BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J. 4CLN 27 REMARK 3 KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R 4CLN 28 REMARK 3 VALUE IS 0.197 FOR 5239 REFLECTIONS IN THE RESOLUTION 4CLN 29 REMARK 3 RANGE 10.0 TO 2.2 ANGSTROMS WITH FOBS .GT. 4CLN 30 REMARK 3 2.0*SIGMA(FOBS). 4CLN 31 REMARK 3 4CLN 32 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF 4CLN 33 REMARK 3 SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED 4CLN 34 REMARK 3 STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE 4CLN 35 REMARK 3 WEIGHTS OF THE CORRESPONDING RESTRAINTS) 4CLN 36 REMARK 3 DISTANCE RESTRAINTS (ANGSTROMS) 4CLN 37 REMARK 3 BOND DISTANCE 0.018(0.020) 4CLN 38 REMARK 3 ANGLE DISTANCE 0.043(0.030) 4CLN 39 REMARK 3 PLANAR 1-4 DISTANCE 0.067(0.050) 4CLN 40 REMARK 3 PLANE RESTRAINT (ANGSTROMS) 0.014(0.020) 4CLN 41 REMARK 3 CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.224(0.150) 4CLN 42 REMARK 3 NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) 4CLN 43 REMARK 3 SINGLE TORSION CONTACT 0.256(0.500) 4CLN 44 REMARK 3 MULTIPLE TORSION CONTACT 0.428(0.500) 4CLN 45 REMARK 3 POSSIBLE HYDROGEN BOND 0.370(0.500) 4CLN 46 REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES) 4CLN 47 REMARK 3 PLANAR (OMEGA) 2.7(3.0)) 4CLN 48 REMARK 3 STAGGERED 26.3(15.0) 4CLN 49 REMARK 3 ORTHONORMAL 31.4(20.0) 4CLN 50 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS (ANGSTROMS**2) 4CLN 51 REMARK 3 MAIN-CHAIN BOND 1.465(2.000) 4CLN 52 REMARK 3 MAIN-CHAIN ANGLE 2.240(3.000) 4CLN 53 REMARK 3 SIDE-CHAIN BOND 1.444(2.000) 4CLN 54 REMARK 3 SIDE-CHAIN ANGLE 2.185(3.000) 4CLN 55 SEQRES 1 148 ALA ASP GLN LEU THR GLU GLU GLN ILE ALA GLU PHE LYS 4CLN 56 SEQRES 2 148 GLU ALA PHE SER LEU PHE ASP LYS ASP GLY ASP GLY THR 4CLN 57 SEQRES 3 148 ILE THR THR LYS GLU LEU GLY THR VAL MET ARG SER LEU 4CLN 58 SEQRES 4 148 GLY GLN ASN PRO THR GLU ALA GLU LEU GLN ASP MET ILE 4CLN 59 SEQRES 5 148 ASN GLU VAL ASP ALA ASP GLY ASN GLY THR ILE ASP PHE 4CLN 60 SEQRES 6 148 PRO GLU PHE LEU THR MET MET ALA ARG LYS MET LYS ASP 4CLN 61 SEQRES 7 148 THR ASP SER GLU GLU GLU ILE ARG GLU ALA PHE ARG VAL 4CLN 62 SEQRES 8 148 PHE ASP LYS ASP GLY ASN GLY PHE ILE SER ALA ALA GLU 4CLN 63 SEQRES 9 148 LEU ARG HIS VAL MET THR ASN LEU GLY GLU LYS LEU THR 4CLN 64 SEQRES 10 148 ASP GLU GLU VAL ASP GLU MET ILE ARG GLU ALA ASP ILE 4CLN 65 SEQRES 11 148 ASP GLY ASP GLY GLN VAL ASN TYR GLU GLU PHE VAL THR 4CLN 66 SEQRES 12 148 MET MET THR SER LYS 4CLN 67 HET CA 149 1 CALCIUM 4CLN 68 HET CA 150 1 CALCIUM 4CLN 69 HET CA 151 1 CALCIUM 4CLN 70 HET CA 152 1 CALCIUM 4CLN 71 FORMUL 2 CA 4(CA1) 4CLN 72 FORMUL 3 HOH *78(H2 O1) 4CLN 73 HELIX 1 A GLU 6 PHE 19 1 4CLN 74 HELIX 2 B THR 29 MET 36 1 4CLN 75 HELIX 3 C GLU 45 ASN 53 1 4CLN 76 HELIX 4 D PHE 65 PHE 92 1 4CLN 77 HELIX 5 E ALA 102 LEU 112 1 4CLN 78 HELIX 6 F ASP 118 ARG 126 1 4CLN 79 HELIX 7 G TYR 138 MET 144 1 4CLN 80 SITE 1 A 5 ASP 20 ASP 22 ASP 24 THR 26 4CLN 81 SITE 2 A 5 GLU 31 4CLN 82 SITE 1 B 5 ASP 56 ASP 58 ASN 60 THR 62 4CLN 83 SITE 2 B 5 GLU 67 4CLN 84 SITE 1 C 5 ASP 93 ASP 95 ASN 97 PHE 99 4CLN 85 SITE 2 C 5 GLU 104 4CLN 86 SITE 1 D 5 ASP 129 ASP 131 ASP 133 GLN 135 4CLN 87 SITE 2 D 5 GLU 140 4CLN 88 CRYST1 29.570 53.920 24.780 93.24 97.08 88.86 P 1 1 4CLN 89 ORIGX1 1.000000 0.000000 0.000000 0.00000 4CLN 90 ORIGX2 0.000000 1.000000 0.000000 0.00000 4CLN 91 ORIGX3 0.000000 0.000000 1.000000 0.00000 4CLN 92 SCALE1 0.033820 -0.000670 0.004170 0.00000 4CLN 93 SCALE2 0.000000 0.018550 0.001010 0.00000 4CLN 94 SCALE3 0.000000 0.000000 0.040730 0.00000 4CLN 95 (ATOM LINES ARE NOT SHOWN.) END