HEADER CALCIUM-BINDING PROTEIN 11-OCT-95 1LIN 1LIN 2 TITLE CALMODULIN COMPLEXED WITH TRIFLUOPERAZINE (1:4 COMPLEX) 1LIN 3 COMPND MOL_ID: 1; 1LIN 4 COMPND 2 MOLECULE: CALMODULIN; 1LIN 5 COMPND 3 CHAIN: NULL; 1LIN 6 COMPND 4 HETEROGEN: TRIFLUOPERAZINE (TFP) 1LIN 7 SOURCE MOL_ID: 1; 1LIN 8 SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; 1LIN 9 SOURCE 3 ORGANISM_COMMON: BOVINE; 1LIN 10 SOURCE 4 ORGAN: BRAIN 1LIN 11 EXPDTA X-RAY DIFFRACTION 1LIN 12 AUTHOR M.VANDONSELAAR,R.A.HICKIE,J.W.QUAIL,L.T.J.DELBAERE 1LIN 13 REVDAT 1 08-MAR-96 1LIN 0 1LIN 14 JRNL AUTH M.VANDONSELAAR,R.A.HICKIE,J.W.QUAIL,L.T.J.DELBAERE 1LIN 15 JRNL TITL TRIFLUOPERAZINE-INDUCED CONFORMATIONAL CHANGE IN 1LIN 16 JRNL TITL 2 CA(2+)-CALMODULIN 1LIN 17 JRNL REF NAT.STRUCT.BIOL. V. 1 795 1994 1LIN 18 JRNL REFN ASTM NSBIEW US ISSN 1072-8368 2024 1LIN 19 REMARK 1 1LIN 20 REMARK 1 REFERENCE 1 1LIN 21 REMARK 1 AUTH L.M.B.GEHRIG,L.T.J.DELBAERE,R.A.HICKIE 1LIN 22 REMARK 1 TITL PRELIMINARY X-RAY DATA FOR THE 1LIN 23 REMARK 1 TITL 2 CALMODULIN(SLASH)TRIFLUOPERAZINE COMPLEX 1LIN 24 REMARK 1 REF J.MOL.BIOL. V. 177 559 1984 1LIN 25 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 0070 1LIN 26 REMARK 2 1LIN 27 REMARK 2 RESOLUTION. 2.0 ANGSTROMS. 1LIN 28 REMARK 3 1LIN 29 REMARK 3 REFINEMENT. 1LIN 30 REMARK 3 PROGRAM X-PLOR 2.1 1LIN 31 REMARK 3 AUTHORS BRUNGER 1LIN 32 REMARK 3 R VALUE 0.220 1LIN 33 REMARK 3 MEAN B VALUE 32.8 ANGSTROMS**2 1LIN 34 REMARK 3 ESD FROM LUZZATI PLOT 0.20 ANGSTROMS 1LIN 35 REMARK 3 RMSD BOND DISTANCES 0.011 ANGSTROMS 1LIN 36 REMARK 3 RMSD BOND ANGLES 1.483 DEGREES 1LIN 37 REMARK 3 RMSD DIHEDRAL ANGLES 21.053 DEGREES 1LIN 38 REMARK 3 RMSD IMPROPER ANGLES 1.290 DEGREES 1LIN 39 REMARK 3 1LIN 40 REMARK 3 NUMBER OF REFLECTIONS 11871 1LIN 41 REMARK 3 RESOLUTION RANGE 10. - 2.0 ANGSTROMS 1LIN 42 REMARK 3 DATA CUTOFF 0.0 SIGMA(F) 1LIN 43 REMARK 3 1LIN 44 REMARK 3 DATA COLLECTION. 1LIN 45 REMARK 3 NUMBER OF UNIQUE REFLECTIONS 12001 1LIN 46 REMARK 3 RESOLUTION RANGE 35.1 - 2.00 ANGSTROMS 1LIN 47 REMARK 3 COMPLETENESS OF DATA 97.6 % 1LIN 48 REMARK 3 REJECTION CRITERIA 4. SIGMA(I) 1LIN 49 REMARK 3 1LIN 50 REMARK 3 NUMBER OF ATOMS USED IN REFINEMENT. 1LIN 51 REMARK 3 NUMBER OF PROTEIN ATOMS 1129 1LIN 52 REMARK 3 NUMBER OF NUCLEIC ACID ATOMS 0 1LIN 53 REMARK 3 NUMBER OF HETEROGEN ATOMS 116 1LIN 54 REMARK 3 NUMBER OF SOLVENT ATOMS 66 1LIN 55 REMARK 3 1LIN 56 REMARK 3 ENGH AND HUBER PARAMETERS WERE USED. 1LIN 57 REMARK 4 1LIN 58 REMARK 4 RESIDUES 75 - 78 WERE MODELED AS ALANINES AND RESIDUES 1LIN 59 REMARK 4 79 AND 80 AS GLYCINES. THE ELECTRON DENSITY FOR THIS 1LIN 60 REMARK 4 REGION IS POORLY RESOLVED AND SIDE CHAINS COULD NOT BE 1LIN 61 REMARK 4 MODELED. 1LIN 62 REMARK 5 1LIN 63 REMARK 5 THE SIDE CHAIN OF TRIMETHYL-LYSINE 115 IS NOT PRESENT IN 1LIN 64 REMARK 5 THE MODEL. DENSITY WAS PRESENT ONLY FOR THE CB ATOM OF 1LIN 65 REMARK 5 THE SIDE CHAIN. 1LIN 66 REMARK 6 1LIN 67 REMARK 6 THE SIDE CHAINS OF SER 38 AND GLU 45 WERE MODELED IN 1LIN 68 REMARK 6 ALTERNATE LOCATIONS. 1LIN 69 REMARK 7 1LIN 70 REMARK 7 TEMPERATURE FACTORS FOR THE ATOMS IN RESIDUES 74 - 82 1LIN 71 REMARK 7 ARE UNUSUALLY HIGH, INDICATING FLEXIBILITY IN THIS 1LIN 72 REMARK 7 REGION. 1LIN 73 REMARK 8 1LIN 74 REMARK 8 WATER HOH 221 IS IN A SPECIAL POSITION. 1LIN 75 REMARK 18 1LIN 76 REMARK 18 EXPERIMENTAL DETAILS. EXPERIMENT 1. 1LIN 77 REMARK 18 DATE OF DATA COLLECTION : SEP-89 1LIN 78 REMARK 18 SOURCE : DESY 1LIN 79 REMARK 18 BEAMLINE : X11 1LIN 80 REMARK 18 MONOCHROMATIC (Y/N) : Y 1LIN 81 REMARK 18 LAUE (Y/N) : N 1LIN 82 REMARK 18 WAVELENGTH OR RANGE (A) : 1.0 1LIN 83 REMARK 18 DETECTOR TYPE : IMAGE PLATE 1LIN 84 REMARK 18 DETECTOR MANUFACTURER : MARRESEARCH 1LIN 85 REMARK 18 INTENSITY-INTEGRATION SOFTWARE : MOSFLM PACKAGE 1LIN 86 REMARK 18 DATA REDUNDANCY : 4.7 1LIN 87 REMARK 18 MERGING R VALUE (INTENSITY) : 0.061 (CRYSTAL 1) 1LIN 88 REMARK 18 0.057 (CRYSTAL 2) 1LIN 89 REMARK 18 0.045 (CRYSTAL 3) 1LIN 90 REMARK 18 1LIN 91 REMARK 18 EXPERIMENTAL DETAILS. EXPERIMENT 2. 1LIN 92 REMARK 18 DATE OF DATA COLLECTION : 17-SEP-90 (CRYSTAL 1) 1LIN 93 REMARK 18 01-OCT-90 (CRYSTAL 2) 1LIN 94 REMARK 18 16-SEP-93 (CRYSTAL 3) 1LIN 95 REMARK 18 MONOCHROMATIC (Y/N) : Y 1LIN 96 REMARK 18 LAUE (Y/N) : N 1LIN 97 REMARK 18 WAVELENGTH OR RANGE (A) : 1.5418 1LIN 98 REMARK 18 DETECTOR TYPE : FAST 1LIN 99 REMARK 18 DETECTOR MANUFACTURER : ENRAF-NONIUS 1LIN 100 REMARK 18 INTENSITY-INTEGRATION SOFTWARE : MADNES AND PROCOR 1LIN 101 REMARK 18 DATA REDUNDANCY : 3.4 1LIN 102 REMARK 18 MERGING R VALUE (INTENSITY) : 0.061 1LIN 103 REMARK 19 1LIN 104 REMARK 19 SOLVENT CONTENT (VS) : 51. % 1LIN 105 REMARK 999 1LIN 106 REMARK 999 FOR CHAIN " " - 2 N-TERMINAL RESIDUES NOT IN ATOMS LIST 1LIN 107 DBREF 1LIN 3 148 SWS P02593 CALM_HUMAN 3 148 1LIN 108 SEQRES 1 148 ALA ASP GLN LEU THR GLU GLU GLN ILE ALA GLU PHE LYS 1LIN 109 SEQRES 2 148 GLU ALA PHE SER LEU PHE ASP LYS ASP GLY ASP GLY THR 1LIN 110 SEQRES 3 148 ILE THR THR LYS GLU LEU GLY THR VAL MET ARG SER LEU 1LIN 111 SEQRES 4 148 GLY GLN ASN PRO THR GLU ALA GLU LEU GLN ASP MET ILE 1LIN 112 SEQRES 5 148 ASN GLU VAL ASP ALA ASP GLY ASN GLY THR ILE ASP PHE 1LIN 113 SEQRES 6 148 PRO GLU PHE LEU THR MET MET ALA ARG LYS MET LYS ASP 1LIN 114 SEQRES 7 148 THR ASP SER GLU GLU GLU ILE ARG GLU ALA PHE ARG VAL 1LIN 115 SEQRES 8 148 PHE ASP LYS ASP GLY ASN GLY TYR ILE SER ALA ALA GLU 1LIN 116 SEQRES 9 148 LEU ARG HIS VAL MET THR ASN LEU GLY GLU LYS LEU THR 1LIN 117 SEQRES 10 148 ASP GLU GLU VAL ASP GLU MET ILE ARG GLU ALA ASP ILE 1LIN 118 SEQRES 11 148 ASP GLY ASP GLY GLN VAL ASN TYR GLU GLU PHE VAL GLN 1LIN 119 SEQRES 12 148 MET MET THR ALA LYS 1LIN 120 HET CA 149 1 CALCIUM ION 1LIN 121 HET CA 150 1 CALCIUM ION 1LIN 122 HET CA 151 1 CALCIUM ION 1LIN 123 HET CA 152 1 CALCIUM ION 1LIN 124 HET TFP 153 28 TRIFLUOPERAZINE 1LIN 125 HET TFP 154 28 TRIFLUOPERAZINE 1LIN 126 HET TFP 155 28 TRIFLUOPERAZINE 1LIN 127 HET TFP 156 28 TRIFLUOPERAZINE 1LIN 128 FORMUL 2 CA 4(CA1 2+) 1LIN 129 FORMUL 3 TFP 4(C21 H24 N3 F3 S1) 1LIN 130 FORMUL 4 HOH *66(H2 O1) 1LIN 131 HELIX 1 1 GLU 6 PHE 19 1 1LIN 132 HELIX 2 2 THR 29 SER 38 1 1LIN 133 HELIX 3 3 GLU 45 VAL 55 1 1LIN 134 HELIX 4 4 PHE 65 ALA 73 1 1LIN 135 HELIX 5 5 GLU 82 PHE 92 1 1LIN 136 HELIX 6 6 ALA 102 ASN 111 1 1LIN 137 HELIX 7 7 ASP 118 ALA 128 1 1LIN 138 HELIX 8 8 TYR 138 MET 145 1 1LIN 139 CRYST1 40.660 40.660 177.400 90.00 90.00 120.00 P 32 2 1 6 1LIN 140 ORIGX1 1.000000 0.000000 0.000000 0.00000 1LIN 141 ORIGX2 0.000000 1.000000 0.000000 0.00000 1LIN 142 ORIGX3 0.000000 0.000000 1.000000 0.00000 1LIN 143 SCALE1 0.024594 0.014199 0.000000 0.00000 1LIN 144 SCALE2 0.000000 0.028399 0.000000 0.00000 1LIN 145 SCALE3 0.000000 0.000000 0.005637 0.00000 1LIN 146 (ATOM LINES ARE NOT SHOWN.) END