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 : 2.4→40.082 Å / SU ML : 0.28 / σ(F) : 0 / 位相誤差 : 33.38 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.2698 1120 5.1 % Rwork 0.2159 - - obs 0.2187 21975 77.69 % all - 21975 -
溶媒の処理 減衰半径 : 0.6 Å / VDWプローブ半径 : 0.9 Å / 溶媒モデル : FLAT BULK SOLVENT MODEL / Bsol : 39.388 Å2 / ksol : 0.335 e/Å3 原子変位パラメータ Baniso -1 Baniso -2 Baniso -3 1- 3.3904 Å2 -0 Å2 2.9442 Å2 2- - 3.9598 Å2 0 Å2 3- - - -7.3502 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.4→40.082 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2528 593 23 136 3280
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.003 3315 X-RAY DIFFRACTION f_angle_d0.857 4616 X-RAY DIFFRACTION f_dihedral_angle_d19.632 1284 X-RAY DIFFRACTION f_chiral_restr0.05 505 X-RAY DIFFRACTION f_plane_restr0.003 490
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 (%)2.4-2.5092 0.3671 73 0.2742 1301 X-RAY DIFFRACTION 39 2.5092-2.6415 0.3303 76 0.2726 1730 X-RAY DIFFRACTION 51 2.6415-2.807 0.3455 103 0.2939 2160 X-RAY DIFFRACTION 64 2.807-3.0236 0.3225 162 0.3018 2627 X-RAY DIFFRACTION 79 3.0236-3.3278 0.3212 174 0.2568 3123 X-RAY DIFFRACTION 94 3.3278-3.809 0.2964 195 0.2085 3308 X-RAY DIFFRACTION 98 3.809-4.7977 0.2165 169 0.1677 3278 X-RAY DIFFRACTION 98 4.7977-40.088 0.219 168 0.1918 3328 X-RAY DIFFRACTION 97
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 29) 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 8.9326 -2.2188 2.4338 2.7925 -0.0576 3.3695 -0.0325 0.4256 -0.2185 -0.037 0.0603 0.0381 0.108 0.3099 -0.0412 0.2614 0.0688 0.0144 0.4632 -0.0031 1.2632 31.1659 -32.2713 -1.4324 2 1.4176 3.031 2.0438 6.482 4.3222 4.6697 -0.1906 0.0919 -1.1605 -0.0656 0.5967 -2.3042 0.2872 1.4831 -0.4136 0.6152 -0.0325 -0.2362 0.8544 -0.0827 1.7425 42.8244 -23.216 9.501 3 5.6454 -4.1483 3.2604 6.355 1.6516 6.8339 -0.0933 -0.1011 0.044 0.7173 0.3508 -0.6166 0.1738 0.342 -0.2078 0.4376 0.0781 -0.2693 0.3871 0.1425 1.0343 31.7041 -26.7501 12.4621 4 3.9884 -0.9956 -0.2203 5.6535 0.7038 0.9451 0.0621 0.0741 -0.6505 0.0323 -0.0295 0.1653 0.1058 -0.1241 -0.1136 0.2606 0.0806 -0.1574 0.1858 0.0001 1.1146 23.0768 -41.0863 2.6544 5 2.4701 -3.4163 -0.6309 5.9076 1.8151 4.0437 -0.2885 -0.1451 -0.1911 1.0066 0.4254 -0.1239 0.0647 -0.0059 -0.124 0.4498 0.034 -0.0285 0.3021 0.1526 1.2398 17.7896 -37.6049 9.7406 6 3.8675 -0.6177 1.708 8.3081 4.9941 4.1336 -0.4053 -1.2498 -0.8258 1.4671 0.3531 -0.0593 1.0702 0.4073 0.0368 0.5343 0.0569 -0.189 0.4227 0.2737 0.8195 16.0767 -24.3356 15.2743 7 0.5164 0.0244 -0.0942 5.1682 0.4551 3.5826 0.019 -0.0693 0.4124 0.4726 0.1477 -1.266 -0.3474 0.3269 -0.1427 0.3322 0.0543 -0.0549 0.1109 -0.0023 0.6379 18.901 -24.9125 6.6772 8 0.5234 0.0114 -0.1465 6.5175 0.9458 1.4224 0.1097 0.0958 -0.2366 -0.527 0.0273 0.1105 0.0169 -0.0623 -0.044 0.2874 -0.0262 -0.1564 0.1459 -0.0463 1.1093 18.5995 -33.7819 -2.0425 9 8.5149 -6.5324 -0.6127 5.0857 1.0968 5.3413 -0.1275 -0.3543 -1.1977 0.034 -0.2271 1.4324 0.1553 -0.5162 0.3805 0.2704 -0.0449 -0.1042 0.3448 0.0093 0.414 4.7582 -20.0913 9.2244 10 2.3719 -2.2232 -0.7862 3.6333 0.4446 1.1802 0.1519 -0.255 0.8982 0.049 0.0458 -1.2726 -0.2012 0.0525 0.0699 0.2776 -0.113 0.0327 0.1057 0.0597 0.3918 21.0043 3.9118 2.9131 11 3.3593 -1.4448 1.5877 7.2384 -5.2106 7.1181 0.0358 0.6062 0.6289 -0.6272 0.2464 0.2685 -0.3621 -0.1595 -0.5208 0.5935 -0.1347 0.2416 0.5458 0.3092 1.0226 21.7824 2.3373 -16.3461 12 0.453 -0.3204 0.0204 1.9024 -0.9884 1.9659 -0.1285 0.3464 0.1575 -0.2071 0.0395 -0.0703 -0.1966 -0.092 -0.2091 0.471 0.0141 0.1346 0.5825 0.2057 0.1728 19.0974 2.0735 -12.3851 13 2.2224 2.02 0.0994 2.0837 -0.2126 2.0871 0.734 1.7735 -1.7124 -1.6726 -0.069 0.5404 1.1918 -0.3525 -0.6657 1.0555 -0.138 -0.0026 0.7732 -0.1907 0.6393 13.3149 -16.5641 -13.248 14 2.7944 0.1983 -0.2016 0.1628 0.6932 3.3686 -0.1968 0.405 0.3506 -0.4338 0.0054 -0.4141 -0.3633 0.3941 -0.0201 0.3549 -0.0296 0.1886 0.3762 0.2511 0.5026 20.1813 2.475 -11.6347 15 1.2551 -0.5795 0.4053 2.7462 -0.0096 1.5469 -0.1057 0.133 0.3956 -0.1729 -0.1157 -1.1372 0.1107 0.3756 0.206 0.3304 0.0575 -0.0523 0.2387 0.0254 1.2934 32.9522 -6.5005 -1.8835 16 8.8053 2.0674 -6.026 2.4539 -0.7885 6.7043 -0.1592 -1.2705 0.7474 0.7037 0.1714 -0.8072 -0.2076 0.6756 -0.0102 0.3813 0.0505 -0.3092 0.3395 -0.0963 0.7966 22.216 3.6434 13.2501 17 3.0485 2.0233 -0.3873 3.8766 1.7154 1.5872 0.0317 0.162 0.7708 -0.0382 0.0326 -0.1366 -0.106 -0.1592 0.0259 0.2308 -0.0056 -0.0805 -0.0043 0.0915 0.4885 9.5276 2.6112 -3.6146 18 3.6994 -2.2671 1.3456 4.08 2.8733 5.57 -0.046 0.9948 -0.3866 -1.0175 -0.0947 -0.3151 0.7702 0.1062 0.1624 0.5159 -0.0539 0.0174 0.3262 0.0219 0.3306 4.1493 -9.8191 -6.6719 19 4.8135 -0.5501 0.8541 5.9867 2.908 4.4883 0.0877 -0.3684 0.9985 -0.0199 -0.1998 -0.1051 -0.2706 0.04 0.1243 0.2111 -0.028 0.0991 0.2998 -0.0913 0.3483 7.507 2.9848 4.8404 20 7.0481 0.9393 -0.2326 0.1826 -0.3696 2.0042 0.3495 -0.169 1.9483 -0.4522 -0.0178 0.2812 -1.0776 -0.0427 -0.3231 0.8971 -0.0366 -0.1475 0.3148 -0.1626 1.1353 -1.9312 16.3328 9.5505 21 4.6612 -2.5287 3.1938 1.9723 -3.052 5.3066 -0.7496 -1.0325 1.2735 0.6302 -0.1718 -0.3203 -1.3331 -0.655 1.079 1.0125 0.106 -0.7501 1.1335 -0.1999 1.4437 42.1107 -11.0534 24.4685 22 2.699 -0.3464 2.6522 1.398 0.002 2.8362 0.0075 -0.08 -0.234 0.1067 0.0843 -0.4054 0.09 0.5803 -0.1788 0.2557 -0.0087 -0.3243 0.42 0.0309 1.034 27.8499 -17.3995 12.9199 23 2.6057 2.7305 -0.1898 2.8661 -0.2738 1.2083 0.0069 -0.1223 0.0767 -0.0409 0.1936 -0.2431 -0.057 0.2071 -0.1542 0.1741 -0.0466 -0.0429 0.4317 0.0104 0.7359 13.9455 -11.9081 8.4918 24 6.7318 6.8822 -0.0984 7.6496 -0.0771 0.0024 0.1019 -0.1967 0.4474 0.4347 0.0121 -0.1547 -0.0103 0.0192 -0.0804 0.3405 0.0576 -0.1793 0.2544 -0.0624 0.6809 12.6504 -10.9084 3.604 25 3.5833 1.5125 -3.7124 1.6258 -2.224 4.5738 -0.198 0.5359 -0.8225 -0.4159 -0.0478 -0.4835 0.7634 0.01 0.2349 1.4756 0.2669 -0.4126 1.6063 0.0513 1.4085 2.0845 -22.6263 -3.9665 26 2.4685 0.55 -0.9205 3.8038 -4.3754 5.2919 0.152 1.637 -1.707 -1.2348 0.1117 1.8593 1.2476 -2.4062 -0.2551 0.4649 -0.0867 -0.2107 0.8038 -0.1252 0.9253 9.4855 -24.9207 -0.6044 27 1.0503 1.0966 0.6439 2.7464 0.0132 0.6645 -0.0984 -0.0482 0.0156 -0.0221 -0.0258 -0.3687 -0.0414 0.0415 0.0411 0.2377 0.0213 -0.1833 0.2198 -0.0418 0.9555 20.8009 -13.0758 3.6594 28 7.2706 -2.1041 0.0856 6.2182 -1.6697 7.0371 0.0898 -0.6612 -0.8231 0.3395 0.0733 0.1198 0.5331 0.241 -0.168 0.5735 -0.0255 -0.4231 0.42 0.0484 1.0383 27.6308 -14.8661 18.8802 29 3.9669 0.2362 5.0296 3.7738 2.5541 7.7267 0.1021 0.8695 -0.6859 0.1198 0.1056 -0.3697 0.1089 0.7925 -0.4183 0.6143 0.009 -0.5733 1.0872 0.0145 1.4121 44.3898 -19.2379 20.1863
精密化 TLSグループ 大きな表を表示 (4 x 29) 大きな表を隠す ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 (chain A and resid 102:118)2 X-RAY DIFFRACTION 2 (chain A and resid 119:123)3 X-RAY DIFFRACTION 3 (chain A and resid 124:133)4 X-RAY DIFFRACTION 4 (chain A and resid 134:148)5 X-RAY DIFFRACTION 5 (chain A and resid 149:161)6 X-RAY DIFFRACTION 6 (chain A and resid 162:169)7 X-RAY DIFFRACTION 7 (chain A and resid 170:175)8 X-RAY DIFFRACTION 8 (chain A and resid 176:195)9 X-RAY DIFFRACTION 9 (chain A and resid 196:210)10 X-RAY DIFFRACTION 10 (chain A and resid 211:260)11 X-RAY DIFFRACTION 11 (chain A and resid 261:272)12 X-RAY DIFFRACTION 12 (chain A and resid 273:286)13 X-RAY DIFFRACTION 13 (chain A and resid 287:292)14 X-RAY DIFFRACTION 14 (chain A and resid 293:313)15 X-RAY DIFFRACTION 15 (chain A and resid 314:343)16 X-RAY DIFFRACTION 16 (chain A and resid 344:361)17 X-RAY DIFFRACTION 17 (chain A and resid 362:394)18 X-RAY DIFFRACTION 18 (chain A and