ソフトウェア 名称 バージョン 分類 ADSCQuantumデータ収集 PHASER位相決定 PHENIX(phenix.refine: 1.7.3_928)精密化 HKL-2000データ削減 HKL-2000データスケーリング
精密化 構造決定の手法 : 分子置換 / 解像度 : 2.506→35.05 Å / SU ML : 0.38 / σ(F) : 1.35 / 位相誤差 : 30.4 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.2701 954 5.23 % Rwork 0.1832 - - obs 0.1877 18246 73.49 % all - 18246 -
溶媒の処理 減衰半径 : 0.9 Å / VDWプローブ半径 : 1.11 Å / 溶媒モデル : FLAT BULK SOLVENT MODEL原子変位パラメータ Baniso -1 Baniso -2 Baniso -3 1- 3.7923 Å2 -0 Å2 -0.22 Å2 2- - 0.0479 Å2 0 Å2 3- - - -3.8402 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.506→35.05 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2514 570 17 177 3278
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.015 3225 X-RAY DIFFRACTION f_angle_d1.837 4479 X-RAY DIFFRACTION f_dihedral_angle_d21.961 1197 X-RAY DIFFRACTION f_chiral_restr0.098 492 X-RAY DIFFRACTION f_plane_restr0.007 476
LS精密化 シェル 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)2.506-2.638 0.3692 43 0.2959 760 X-RAY DIFFRACTION 23 2.638-2.8032 0.3863 80 0.3035 1510 X-RAY DIFFRACTION 45 2.8032-3.0196 0.3278 131 0.2777 2248 X-RAY DIFFRACTION 68 3.0196-3.3232 0.3188 155 0.2222 3031 X-RAY DIFFRACTION 90 3.3232-3.8036 0.3089 180 0.1896 3248 X-RAY DIFFRACTION 97 3.8036-4.7902 0.2071 185 0.1389 3237 X-RAY DIFFRACTION 97 4.7902-35.0538 0.2283 180 0.1449 3258 X-RAY DIFFRACTION 95
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 26) 大きな表を隠す ID L11 (°2 )L12 (°2 )L13 (°2 )L22 (°2 )L23 (°2 )L33 (°2 )S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2 )T12 (Å2 )T13 (Å2 )T22 (Å2 )T23 (Å2 )T33 (Å2 )Origin x (Å)Origin y (Å)Origin z (Å)1 7.7139 -3.8893 0.2295 3.3998 1.0569 2.2412 0.3824 0.5052 0.1386 -0.2768 -0.3512 -0.6095 -0.1426 0.1908 -0.0725 0.3509 0.1518 0.2945 0.4281 0.0777 1.7401 29.2506 -34.7712 -3.0934 2 8.7557 3.017 2.2284 4.6093 5.1014 6.2738 -0.0846 0.4344 -0.9048 -0.0352 0.7921 -0.7184 0.409 1.2956 -0.8258 0.5274 0.0454 -0.0223 0.7241 -0.1173 2.0494 37.9482 -26.1013 4.1079 3 2.2632 -1.2148 0.3906 5.9228 1.8318 4.8687 0.0331 -0.1335 -0.896 0.4613 0.0647 -1.3238 0.1696 0.9451 -0.0421 0.397 0.1326 -0.2333 0.2293 0.201 1.3069 30.3741 -32.022 7.6074 4 1.9831 -2.5745 -0.3699 5.8797 0.1309 2.043 -0.336 0.1152 -1.0507 0.8215 -0.0352 0.4374 -0.1182 -0.0737 -0.3261 0.6487 0.1027 0.0166 0.3106 0.0541 1.396 16.5056 -40.9644 6.8052 5 4.8592 -3.7306 3.7573 5.9987 1.8489 2.0004 -0.5639 -0.5621 -2.753 1.3701 -0.0702 -0.5402 0.8315 0.4508 0.2159 0.7382 0.0367 0.05 0.4032 0.1768 0.8658 18.5999 -32.0836 14.5883 6 4.9932 -2.6832 -1.0615 3.8461 3.2183 3.6855 0.2149 -0.0961 -1.2627 0.2511 -0.2205 -0.33 0.3052 -0.2376 0.1033 0.4337 0.0345 -0.0458 0.2354 0.0891 0.8644 17.8137 -29.8111 3.5529 7 5.3111 2.5139 2.6207 2.48 0.3063 3.4149 -1.1518 -0.8767 -1.6974 0.3351 0.96 0.6745 -0.3279 -0.6717 0.0886 0.82 0.0838 -0.0834 0.3633 0.1688 0.8353 3.8405 -22.0749 10.2967 8 7.0659 -5.4514 6.7975 4.8325 -5.2771 6.5407 0.1551 -0.5049 -0.8131 0.0561 1.1727 0.0452 0.6059 -1.0532 -0.7006 0.8057 0.0137 -0.133 0.4767 -0.0672 0.3411 3.624 -12.9897 10.6026 9 3.7345 1.0208 -0.6223 3.8774 0.2859 0.6423 0.0223 -0.1634 1.0625 -0.0884 0.0609 -0.886 -0.1193 0.1671 -0.0523 0.4275 -0.0282 -0.011 0.2887 -0.0278 0.8361 21.1583 3.164 0.9901 10 7.294 0.6789 1.6259 1.9143 0.0401 6.7099 -0.3401 1.4133 0.4998 -0.803 -0.0075 -0.1406 -1.1946 0.8809 0.0361 1.3865 -0.029 0.3215 1.0135 0.2453 0.5378 17.3488 11.588 -20.4611 11 5.3503 -1.1762 2.3916 3.1045 -3.2038 5.1189 -0.0162 0.9841 0.8609 0.0076 -0.0925 -1.2004 -0.7038 0.5748 -0.0299 0.5562 -0.012 0.1985 0.4494 -0.0098 0.4212 19.0636 -1.0827 -10.8256 12 2.004 -2.3909 9.7538 8.2873 -4.3648 1.998 0.7114 1.3961 -1.559 -0.6412 0.0122 -0.542 1.8915 -0.3052 -0.3138 0.8174 -0.0146 0.3097 0.872 -0.2051 0.7069 14.1173 -14.4412 -13.5859 13 1.5221 3.4145 3.2598 2.0029 6.3662 7.2607 -0.1262 0.6166 1.2882 -0.9466 0.8044 -0.469 -0.4436 0.3206 -0.3265 0.404 -0.0086 0.2692 0.4155 0.1025 0.8377 17.9717 3.3294 -11.6355 14 4.0387 -0.6106 0.789 1.2043 0.3654 0.4493 0.0233 0.2324 -0.4383 -0.2373 0.417 -1.2645 0.1426 -0.1662 0.89 0.3823 -0.1204 0.4291 0.4576 0.1813 1.7083 32.3895 3.6064 -8.9957 15 2.2124 -0.9789 -1.9259 4.6825 1.3025 7.6937 -0.3209 -0.0904 -0.2556 0.2012 0.2805 -1.598 0.5572 0.5358 0.088 0.4644 0.0374 -0.0395 0.2849 -0.1092 1.0322 32.0056 -9.4662 1.3004 16 4.5852 -5.7514 -6.0592 9.1391 7.2341 8.0755 -0.2884 -1.6601 1.421 1.125 0.3235 -0.895 0.101 0.5168 -0.0768 0.5817 0.0101 -0.2096 0.4832 -0.2257 0.6682 24.6622 4.7309 12.6784 17 7.3073 -3.7331 -0.8793 4.3086 3.169 3.1853 0.1944 -2.1531 0.9901 1.45 0.4636 -1.1651 0.2059 -0.3145 -0.6347 0.6923 -0.1347 -0.0545 0.532 -0.0078 0.4684 15.1654 2.804 16.3321 18 4.1143 0.66 2.0709 4.1279 0.5759 4.1396 -0.2961 0.4292 1.0319 -0.0411 0.2158 0.1187 -0.252 0.3133 -0.0028 0.3603 0.0394 0.1148 0.1755 0.0258 0.4391 10.2326 2.4748 -2.7435 19 7.4771 -0.2337 3.165 4.694 -1.1156 2.1753 -0.0293 0.4613 -1.0466 1.1158 0.7478 0.0286 0.7936 0.2042 0.2908 0.7388 -0.0091 0.0361 0.2793 -0.0834 0.3135 4.6402 -9.8876 -7.4354 20 0.865 0.6135 0.1206 0.6617 -0.9714 4.531 0.1194 -0.6078 0.8434 -0.187 0.5485 0.353 -0.9427 -0.4258 -0.0666 0.3812 -0.0029 -0.1161 0.2603 -0.2985 1.1815 4.8066 7.0861 6.0794 21 0.5602 -0.1209 1.5427 0.2042 -0.0821 4.5359 -0.4565 -0.7343 1.0182 0.1767 -0.0247 -0.1543 -0.7057 -0.5175 1.2099 1.1139 0.0328 -0.965 1.3192 -0.1156 1.9976 42.1281 -11.1476 24.3735 22 2.2278 0.2822 1.1733 0.057 0.2127 0.9737 -0.3262 0.0035 0.7464 0.8461 -0.091 -1.1668 -0.3751 0.6013 0.2795 0.5791 -0.0022 -0.3406 0.5234 0.0628 1.4224 30.2567 -17.5897 13.0561 23 4.0892 0.7583 -3.6538 8.2151 -0.3303 3.2717 -0.0477 -0.0211 0.4351 -0.1932 0.5113 0.2315 0.3887 -0.4017 -0.516 0.459 -0.0094 -0.1115 0.3779 0.0612 0.8678 13.4235 -13.2707 6.5269 24 0.9637 -1.4346 -1.8634 4.3187 3.869 4.1614 -0.0142 0.4716 -0.1472 -0.8374 -0.6948 1.485 -0.1049 -1.0074 0.5175 0.5713 0.0979 -0.1722 0.4243 -0.0851 0.9856 13.328 -22.4118 -0.5726 25 1.3228 0.1614 -1.9613 4.8617 -5.669 9.0202 -0.126 -0.5554 0.1043 0.5749 -0.0768 -0.9735 0.2881 0.6807 0.2882 0.6029 0.064 -0.3053 0.4704 -0.0543 1.1211 25.4886 -13.3119 12.5153 26 7.3673 -0.4754 1.6736 2.3968 2.9564 4.3561 -0.402 -1.1106 -0.5428 0.2883 -0.2491 -0.749 -0.7554 0.8863 -0.0584 1.0942 0.0091 -0.7982 1.2289 0.0533 1.9609 44.3234 -19.2061 20.4204
精密化 TLSグループ 大きな表を表示 (4 x 26) 大きな表を隠す ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 (chain A and resid 104:113)2 X-RAY DIFFRACTION 2 (chain A and resid 114:120)3 X-RAY DIFFRACTION 3 (chain A and resid 121:145)4 X-RAY DIFFRACTION 4 (chain A and resid 146:157)5 X-RAY DIFFRACTION 5 (chain A and resid 158:161)6 X-RAY DIFFRACTION 6 (chain A and resid 162:197)7 X-RAY DIFFRACTION 7 (chain A and resid 198:206)8 X-RAY DIFFRACTION 8 (chain A and resid 207:210)9 X-RAY DIFFRACTION 9 (chain A and resid 211:268)10 X-RAY DIFFRACTION 10 (chain A and resid 269:276)11 X-RAY DIFFRACTION 11 (chain A and resid 277:286)12 X-RAY DIFFRACTION 12 (chain A and resid 287:295)13 X-RAY DIFFRACTION 13 (chain A and resid 296:306)14 X-RAY DIFFRACTION 14 (chain A and resid 307:323)15 X-RAY DIFFRACTION 15 (chain A and resid 324:343)16 X-RAY DIFFRACTION 16 (chain A and resid 344:355)17 X-RAY DIFFRACTION 17 (chain A and resid 356:359)18 X-RAY DIFFRACTION 18 (chain A and