HEADER SITE-SPECIFIC RECOMBINASE 31-AUG-93 1GDR 1GDR 2 COMPND GAMMA DELTA RESOLVASE 1GDR 3 SOURCE (ESCHERICHIA COLI) 1GDR 4 AUTHOR P.A.RICE,T.A.STEITZ 1GDR 5 REVDAT 1 30-APR-94 1GDR 0 1GDR 6 JRNL AUTH P.A.RICE,T.A.STEITZ 1GDR 7 JRNL TITL MODEL FOR A DNA MEDIATED SYNAPTIC COMPLEX 1GDR 8 JRNL TITL 2 SUGGESTED BY CRYSTAL PACKING OF GAMMA DELTA 1GDR 9 JRNL TITL 3 RESOLVASE SUBUNITS 1GDR 10 JRNL REF TO BE PUBLISHED 1GDR 11 JRNL REFN 353 1GDR 12 REMARK 1 1GDR 13 REMARK 1 REFERENCE 1 1GDR 14 REMARK 1 AUTH M.R.SANDERSON,P.S.FREEMONT,P.A.RICE,A.GOLDMAN, 1GDR 15 REMARK 1 AUTH 2 G.F.HATFULL,N.D.F.GRINDLEY 1GDR 16 REMARK 1 TITL THE CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF 1GDR 17 REMARK 1 TITL 2 THE SITE SPECIFIC RECOMBINATION ENZYME GD 1GDR 18 REMARK 1 TITL 3 RESOLVASE AT 2.7 RESOLUTION 1GDR 19 REMARK 1 REF CELL(CAMBRIDGE,MASS.) V. 63 1323 1990 1GDR 20 REMARK 1 REFN ASTM CELLB5 US ISSN 0092-8674 998 1GDR 21 REMARK 1 REFERENCE 2 1GDR 22 REMARK 1 AUTH S.S.ABDEL-MEGUID,H.M.K.MURTHY,T.A.STEITZ 1GDR 23 REMARK 1 TITL PRELIMINARY X-RAY DIFFRACTION STUDIES OF THE 1GDR 24 REMARK 1 TITL 2 PUTATIVE CATALYTIC DOMAIN OF GD RESOLVASE FROM 1GDR 25 REMARK 1 TITL 3 ESCHERICHIA COLI 1GDR 26 REMARK 1 REF J.BIOL.CHEM. V. 261 15934 1986 1GDR 27 REMARK 1 REFN ASTM JBCHA3 US ISSN 0021-9258 071 1GDR 28 REMARK 1 REFERENCE 3 1GDR 29 REMARK 1 AUTH S.S.ABDEL-MUGUID,N.D.F.GRINDLEY,N.S.TEMPLETON, 1GDR 30 REMARK 1 AUTH 2 T.A.STEITZ 1GDR 31 REMARK 1 TITL CLEAVAGE OF THE SITE-SPECIFIC RECOMBINATION 1GDR 32 REMARK 1 TITL 2 PROTEIN GD RESOLVASE: THE SMALLER OF TWO 1GDR 33 REMARK 1 TITL 3 FRAGMENTS BINDS DNA SPECIFICALLY 1GDR 34 REMARK 1 REF PROC.NAT.ACAD.SCI.USA V. 81 2001 1984 1GDR 35 REMARK 1 REFN ASTM PNASA6 US ISSN 0027-8424 040 1GDR 36 REMARK 1 REFERENCE 4 1GDR 37 REMARK 1 AUTH P.C.WEBER,D.L.OLLIS,W.R.BEBRIN,S.S.ABDEL-MEGUID, 1GDR 38 REMARK 1 AUTH 2 T.A.STEITZ 1GDR 39 REMARK 1 TITL CRYSTALLIZATION OF RESOLVASE, A REPRESSOR THAT 1GDR 40 REMARK 1 TITL 2 ALSO CATALYZES SITE-SPECIFIC DNA RECOMBINATION 1GDR 41 REMARK 1 REF J.MOL.BIOL. V. 157 689 1982 1GDR 42 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 1GDR 43 REMARK 2 1GDR 44 REMARK 2 RESOLUTION. 3.5 ANGSTROMS. 1GDR 45 REMARK 3 1GDR 46 REMARK 3 REFINEMENT. 1GDR 47 REMARK 3 PROGRAM X-PLOR 1GDR 48 REMARK 3 AUTHORS BRUNGER 1GDR 49 REMARK 3 R VALUE 0.310 1GDR 50 REMARK 3 RMSD BOND DISTANCES 0.015 ANGSTROMS 1GDR 51 REMARK 3 RMSD BOND ANGLES 3.55 DEGREES 1GDR 52 REMARK 3 1GDR 53 REMARK 3 THE DATA ARE VERY BADLY ANISOTROPIC AND ONLY EXTEND TO 2.8 1GDR 54 REMARK 3 ANGSTROMS IN ONE DIRECTION; IN THE OTHER TWO DIRECTIONS 1GDR 55 REMARK 3 THE RESOLUTION LIMIT IS 3.5 ANGSTROMS. 1GDR 56 REMARK 4 1GDR 57 REMARK 4 INTACT RESOLVASE AND THE LARGE FRAGMENT CRYSTALLIZE 1GDR 58 REMARK 4 ISOMORPHOUSLY IN THIS CRYSTAL FORM, BUT THE DNA BINDING 1GDR 59 REMARK 4 DOMAIN AND THE LAST 25 RESIDUES OF THE LARGE FRAGMENT ARE 1GDR 60 REMARK 4 DISORDERED IN THE CRYSTAL. 1GDR 61 REMARK 5 1GDR 62 REMARK 5 THESE CRYSTALS DO NOT DIFFRACT AS WELL AS THE C2221 1GDR 63 REMARK 5 CRYSTAL FORM (PDB ENTRY 2RSL) AND ARE MAINLY OF INTEREST 1GDR 64 REMARK 5 IN REGARDS TO CRYSTAL PACKING. THE AUTHORS HAVE PROPOSED 1GDR 65 REMARK 5 A MODEL OF THE SYNAPTIC COMPLEX BASED ON THE PACKING OF 1GDR 66 REMARK 5 PROTOMERS IN THIS UNIT CELL. 1GDR 67 REMARK 6 1GDR 68 REMARK 6 THE MATRIX GIVEN BELOW WILL APPROXIMATELY SUPERIMPOSE 1GDR 69 REMARK 6 MONOMER-B FROM THE C2221 CRYSTAL STRUCTURE ONTO THE 1GDR 70 REMARK 6 THE STRUCTURE PRESENTED IN THIS ENTRY. 1GDR 71 REMARK 6 1GDR 72 REMARK 6 0.77672 0.02093 -0.62949 (X - 25.22352) + -9.96070 1GDR 73 REMARK 6 0.62967 -0.00232 0.77686 (X - 53.97461) + 43.29039 1GDR 74 REMARK 6 0.01480 -0.99978 -0.01498 (X - 47.00185) + 12.88526 1GDR 75 REMARK 7 1GDR 76 REMARK 7 RESIDUES 12 - 14, 38 - 44, AND 116 - C-TERMINUS ARE NOT 1GDR 77 REMARK 7 INCLUDED IN THIS ENTRY AS THEY ARE EITHER VERY POORLY 1GDR 78 REMARK 7 ORDERED OR COMPLETELY MISSING FROM THE ELECTRON DENSITY 1GDR 79 REMARK 7 MAP. 1GDR 80 SEQRES 1 140 MET ARG LEU PHE GLY TYR ALA ARG VAL SER THR SER GLN 1GDR 81 SEQRES 2 140 GLN SER LEU ASP ILE GLN VAL ARG ALA LEU LYS ASP ALA 1GDR 82 SEQRES 3 140 GLY VAL LYS ALA ASN ARG ILE PHE THR ASP LYS ALA SER 1GDR 83 SEQRES 4 140 GLY SER SER SER ASP ARG LYS GLY LEU ASP LEU LEU ARG 1GDR 84 SEQRES 5 140 MET LYS VAL GLU GLU GLY ASP VAL ILE LEU VAL LYS LYS 1GDR 85 SEQRES 6 140 LEU ASP ARG LEU GLY ARG ASP THR ALA ASP MET ILE GLN 1GDR 86 SEQRES 7 140 LEU ILE LYS GLU PHE ASP ALA GLN GLY VAL SER ILE ARG 1GDR 87 SEQRES 8 140 PHE ILE ASP ASP GLY ILE SER THR ASP GLY GLU MET GLY 1GDR 88 SEQRES 9 140 LYS MET VAL VAL THR ILE LEU SER ALA VAL ALA GLN ALA 1GDR 89 SEQRES 10 140 GLU ARG GLN ARG ILE LEU GLU ARG THR ASN GLU GLY ARG 1GDR 90 SEQRES 11 140 GLN GLU ALA MET ALA LYS GLY VAL VAL PHE 1GDR 91 HELIX 1 A SER 12 GLY 27 1 1GDR 92 HELIX 2 B GLY 47 VAL 55 1 1GDR 93 HELIX 3 C LYS 65 LEU 69 1 1GDR 94 HELIX 4 D ASP 72 GLY 87 1 1GDR 95 HELIX 5 E GLY 101 ALA 115 1 1GDR 96 SHEET 1 S1 5 ARG 32 ALA 37 0 1GDR 97 SHEET 2 S1 5 MET 1 SER 10 1 1GDR 98 SHEET 3 S1 5 GLY 58 LYS 64 1 1GDR 99 SHEET 4 S1 5 GLY 87 ILE 93 1 1GDR 100 SHEET 5 S1 5 GLY 96 ASP 100 -1 1GDR 101 CRYST1 60.200 60.200 170.100 90.00 90.00 120.00 P 64 2 2 12 1GDR 102 ORIGX1 1.000000 0.000000 0.000000 0.00000 1GDR 103 ORIGX2 0.000000 1.000000 0.000000 0.00000 1GDR 104 ORIGX3 0.000000 0.000000 1.000000 0.00000 1GDR 105 SCALE1 0.016611 0.009591 0.000000 0.00000 1GDR 106 SCALE2 0.000000 0.019181 0.000000 0.00000 1GDR 107 SCALE3 0.000000 0.000000 0.005879 0.00000 1GDR 108 ATOM 1 CA MET 1 -19.201 51.101 6.138 1.00 35.00 1GDR 109 ATOM 2 CA ARG 2 -17.008 48.871 4.008 1.00 35.00 1GDR 110 ATOM 3 CA LEU 3 -16.130 45.625 5.844 1.00 35.00 1GDR 111 ATOM 4 CA PHE 4 -12.757 44.016 5.186 1.00 35.00 1GDR 112 ATOM 5 CA GLY 5 -11.666 40.707 6.561 1.00 35.00 1GDR 113 ATOM 6 CA TYR 6 -8.374 39.950 8.162 1.00 35.00 1GDR 114 ATOM 7 CA ALA 7 -6.911 36.602 9.087 1.00 35.00 1GDR 115 ATOM 8 CA ARG 8 -3.628 34.987 9.895 1.00 35.00 1GDR 116 ATOM 9 CA VAL 9 -2.514 31.493 8.924 1.00 35.00 1GDR 117 ATOM 10 CA SER 10 0.976 31.920 10.131 1.00 35.00 1GDR 118 ATOM 11 CA THR 11 1.469 28.272 10.011 1.00 35.00 1GDR 119 ATOM 12 CA SER 15 -5.893 26.989 6.102 1.00 35.00 1GDR 120 ATOM 13 CA LEU 16 -5.938 30.460 4.686 1.00 35.00 1GDR 121 ATOM 14 CA ASP 17 -9.047 28.861 3.133 1.00 35.00 1GDR 122 ATOM 15 CA ILE 18 -11.309 28.084 6.038 1.00 35.00 1GDR 123 ATOM 16 CA GLN 19 -10.527 31.399 7.503 1.00 35.00 1GDR 124 ATOM 17 CA VAL 20 -10.915 33.263 4.146 1.00 35.00 1GDR 125 ATOM 18 CA ARG 21 -14.184 31.342 3.848 1.00 35.00 1GDR 126 ATOM 19 CA ALA 22 -15.520 32.653 7.143 1.00 35.00 1GDR 127 ATOM 20 CA LEU 23 -14.463 36.067 5.976 1.00 35.00 1GDR 128 ATOM 21 CA LYS 24 -16.282 35.703 2.603 1.00 35.00 1GDR 129 ATOM 22 CA ASP 25 -18.953 34.132 4.649 1.00 35.00 1GDR 130 ATOM 23 CA ALA 26 -19.317 37.104 6.922 1.00 35.00 1GDR 131 ATOM 24 CA GLY 27 -20.427 39.609 4.198 1.00 35.00 1GDR 132 ATOM 25 CA VAL 28 -16.875 40.410 3.411 1.00 35.00 1GDR 133 ATOM 26 CA LYS 29 -16.376 40.398 -0.340 1.00 35.00 1GDR 134 ATOM 27 CA ALA 30 -13.102 38.687 -1.327 1.00 35.00 1GDR 135 ATOM 28 CA ASN 31 -11.564 41.956 -2.667 1.00 35.00 1GDR 136 ATOM 29 CA ARG 32 -11.407 43.032 1.029 1.00 35.00 1GDR 137 ATOM 30 CA ILE 33 -9.899 39.922 2.658 1.00 35.00 1GDR 138 ATOM 31 CA PHE 34 -6.220 40.482 3.394 1.00 35.00 1GDR 139 ATOM 32 CA THR 35 -4.109 37.679 4.986 1.00 35.00 1GDR 140 ATOM 33 CA ASP 36 -0.637 36.384 5.897 1.00 35.00 1GDR 141 ATOM 34 CA LYS 37 1.860 34.005 7.648 1.00 35.00 1GDR 142 ATOM 35 CA ARG 45 3.297 41.917 7.421 1.00 35.00 1GDR 143 ATOM 36 CA LYS 46 2.245 42.800 3.882 1.00 35.00 1GDR 144 ATOM 37 CA GLY 47 -1.191 41.511 4.607 1.00 35.00 1GDR 145 ATOM 38 CA LEU 48 -2.236 44.138 7.111 1.00 35.00 1GDR 146 ATOM 39 CA ASP 49 -0.187 47.104 5.727 1.00 35.00 1GDR 147 ATOM 40 CA LEU 50 -2.416 47.102 2.693 1.00 35.00 1GDR 148 ATOM 41 CA LEU 51 -5.540 47.094 4.870 1.00 35.00 1GDR 149 ATOM 42 CA ARG 52 -4.071 50.046 6.743 1.00 35.00 1GDR 150 ATOM 43 CA MET 53 -4.155 51.798 3.301 1.00 35.00 1GDR 151 ATOM 44 CA LYS 54 -7.542 50.625 2.030 1.00 35.00 1GDR 152 ATOM 45 CA VAL 55 -9.565 51.087 5.212 1.00 35.00 1GDR 153 ATOM 46 CA GLU 56 -11.299 54.469 5.512 1.00 35.00 1GDR 154 ATOM 47 CA GLU 57 -12.834 56.138 8.575 1.00 35.00 1GDR 155 ATOM 48 CA GLY 58 -16.194 54.427 9.423 1.00 35.00 1GDR 156 ATOM 49 CA ASP 59 -15.642 50.698 8.626 1.00 35.00 1GDR 157 ATOM 50 CA VAL 60 -15.074 47.308 10.030 1.00 35.00 1GDR 158 ATOM 51 CA ILE 61 -12.370 44.757 9.802 1.00 35.00 1GDR 159 ATOM 52 CA LEU 62 -13.944 41.302 10.489 1.00 35.00 1GDR 160 ATOM 53 CA VAL 63 -11.370 39.032 12.032 1.00 35.00 1GDR 161 ATOM 54 CA LYS 64 -12.085 35.345 13.033 1.00 35.00 1GDR 162 ATOM 55 CA LYS 65 -10.540 34.862 16.548 1.00 35.00 1GDR 163 ATOM 56 CA LEU 66 -8.228 37.006 18.708 1.00 35.00 1GDR 164 ATOM 57 CA ASP 67 -5.062 35.091 17.734 1.00 35.00 1GDR 165 ATOM 58 CA ARG 68 -5.362 35.742 14.022 1.00 35.00 1GDR 166 ATOM 59 CA LEU 69 -5.249 39.507 14.620 1.00 35.00 1GDR 167 ATOM 60 CA GLY 70 -2.356 39.924 16.864 1.00 35.00 1GDR 168 ATOM 61 CA ARG 71 0.390 37.568 17.375 1.00 35.00 1GDR 169 ATOM 62 CA ASP 72 -0.190 38.141 21.070 1.00 35.00 1GDR 170 ATOM 63 CA THR 73 -2.061 40.287 23.585 1.00 35.00 1GDR 171 ATOM 64 CA ALA 74 0.373 43.114 23.256 1.00 35.00 1GDR 172 ATOM 65 CA ASP 75 0.244 43.024 19.427 1.00 35.00 1GDR 173 ATOM 66 CA MET 76 -3.511 42.985 19.758 1.00 35.00 1GDR 174 ATOM 67 CA ILE 77 -3.651 46.105 21.947 1.00 35.00 1GDR 175 ATOM 68 CA GLN 78 -1.320 47.960 19.561 1.00 35.00 1GDR 176 ATOM 69 CA LEU 79 -3.383 47.025 16.578 1.00 35.00 1GDR 177 ATOM 70 CA ILE 80 -6.772 47.734 18.223 1.00 35.00 1GDR 178 ATOM 71 CA LYS 81 -5.616 51.300 18.964 1.00 35.00 1GDR 179 ATOM 72 CA GLU 82 -4.239 51.841 15.456 1.00 35.00 1GDR 180 ATOM 73 CA PHE 83 -7.413 51.025 13.655 1.00 35.00 1GDR 181 ATOM 74 CA ASP 84 -9.257 52.626 16.527 1.00 35.00 1GDR 182 ATOM 75 CA ALA 85 -7.237 55.690 15.474 1.00 35.00 1GDR 183 ATOM 76 CA GLN 86 -8.579 55.460 11.991 1.00 35.00 1GDR 184 ATOM 77 CA GLY 87 -11.982 54.854 13.518 1.00 35.00 1GDR 185 ATOM 78 CA VAL 88 -12.075 51.221 12.210 1.00 35.00 1GDR 186 ATOM 79 CA SER 89 -13.907 48.879 14.612 1.00 35.00 1GDR 187 ATOM 80 CA ILE 90 -12.368 45.328 14.818 1.00 35.00 1GDR 188 ATOM 81 CA ARG 91 -14.977 42.554 15.242 1.00 35.00 1GDR 189 ATOM 82 CA PHE 92 -13.796 39.136 16.252 1.00 35.00 1GDR 190 ATOM 83 CA ILE 93 -16.060 36.636 14.519 1.00 35.00 1GDR 191 ATOM 84 CA ASP 94 -16.322 33.662 16.791 1.00 35.00 1GDR 192 ATOM 85 CA ASP 95 -15.681 35.292 20.250 1.00 35.00 1GDR 193 ATOM 86 CA GLY 96 -18.570 37.831 20.034 1.00 35.00 1GDR 194 ATOM 87 CA ILE 97 -16.493 40.796 21.138 1.00 35.00 1GDR 195 ATOM 88 CA SER 98 -15.957 43.779 18.951 1.00 35.00 1GDR 196 ATOM 89 CA THR 99 -13.989 47.003 19.595 1.00 35.00 1GDR 197 ATOM 90 CA ASP 100 -17.024 49.161 18.999 1.00 35.00 1GDR 198 ATOM 91 CA GLY 101 -16.473 51.913 21.462 1.00 35.00 1GDR 199 ATOM 92 CA GLU 102 -18.339 51.458 24.777 1.00 35.00 1GDR 200 ATOM 93 CA MET 103 -18.327 47.650 24.530 1.00 35.00 1GDR 201 ATOM 94 CA GLY 104 -14.796 47.927 23.067 1.00 35.00 1GDR 202 ATOM 95 CA LYS 105 -12.661 49.918 25.527 1.00 35.00 1GDR 203 ATOM 96 CA MET 106 -13.636 47.156 27.830 1.00 35.00 1GDR 204 ATOM 97 CA VAL 107 -11.761 44.729 25.505 1.00 35.00 1GDR 205 ATOM 98 CA VAL 108 -8.640 46.789 25.741 1.00 35.00 1GDR 206 ATOM 99 CA THR 109 -8.564 47.035 29.594 1.00 35.00 1GDR 207 ATOM 100 CA ILE 110 -8.557 43.281 30.193 1.00 35.00 1GDR 208 ATOM 101 CA LEU 111 -6.125 42.788 27.348 1.00 35.00 1GDR 209 ATOM 102 CA SER 112 -3.878 45.361 28.957 1.00 35.00 1GDR 210 ATOM 103 CA ALA 113 -3.972 43.917 32.403 1.00 35.00 1GDR 211 ATOM 104 CA VAL 114 -3.609 40.406 31.049 1.00 35.00 1GDR 212 ATOM 105 CA ALA 115 0.121 40.545 30.273 1.00 35.00 1GDR 213 TER 106 ALA 115 1GDR 214 MASTER 68 0 0 5 5 0 0 6 105 1 0 11 1GDR 215 END 1GDR 216