ソフトウェア 名称 バージョン 分類 NB DENZOデータ削減 Show SCALEPACKデータスケーリング Show REFMAC精密化 Show PDB_EXTRACT3.004 データ抽出 Show SBC-Collectデータ収集 HKL-3000データ削減 HKL-3000データスケーリング SHELX位相決定 MLPHARE位相決定 直接法位相決定 ARP/wARPモデル構築 Cootモデル構築
精密化 解像度 : 1.85→33.81 Å / Cor.coef. Fo :Fc : 0.948 / Cor.coef. Fo :Fc free : 0.934 / SU B : 8.469 / SU ML : 0.115 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R Free : 0.147 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDEDRfactor 反射数 %反射 Selection details Rfree 0.259 1957 5 % RANDOM Rwork 0.221 - - - obs 0.223 39025 99.75 % -
溶媒の処理 イオンプローブ半径 : 0.8 Å / 減衰半径 : 0.8 Å / VDWプローブ半径 : 1.4 Å / 溶媒モデル : MASK原子変位パラメータ Biso mean : 35.309 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.02 Å2 0 Å2 0 Å2 2- - 0.02 Å2 0 Å2 3- - - -0.04 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.85→33.81 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3153 0 0 183 3336
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.011 0.022 3268 X-RAY DIFFRACTION r_angle_refined_deg1.097 1.958 4453 X-RAY DIFFRACTION r_dihedral_angle_1_deg4.141 5 414 X-RAY DIFFRACTION r_dihedral_angle_2_deg36.764 25.302 149 X-RAY DIFFRACTION r_dihedral_angle_3_deg13.955 15 569 X-RAY DIFFRACTION r_dihedral_angle_4_deg20.715 15 8 X-RAY DIFFRACTION r_chiral_restr0.08 0.2 530 X-RAY DIFFRACTION r_gen_planes_refined0.005 0.02 2430 X-RAY DIFFRACTION r_mcbond_it0.509 1.5 2018 X-RAY DIFFRACTION r_mcangle_it0.869 2 3252 X-RAY DIFFRACTION r_scbond_it1.599 3 1250 X-RAY DIFFRACTION r_scangle_it2.431 4.5 1192
LS精密化 シェル 解像度 : 1.85→1.898 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.322 140 - Rwork 0.282 2708 - all - 2848 - obs - - 99.72 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 40) 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 13.1229 4.3499 -5.2827 2.513 -4.6352 9.9382 -0.1583 0.8039 -0.1494 -0.1622 0.098 -0.07 0.5087 0.0712 0.0603 0.4934 0.0138 -0.1325 0.1961 -0.0091 0.2441 51.353 -2.6336 15.1878 2 8.4381 -1.8976 9.6929 7.7857 -1.1604 29.2496 0.1618 0.5508 0.1906 -0.1324 -0.3883 -0.0227 -0.0741 0.1078 0.2265 0.0888 -0.0041 -0.0054 0.296 0.0134 0.2982 38.9413 -2.1323 12.2062 3 7.0327 -2.8543 -1.3023 5.6143 0.4069 4.9148 -0.0743 -0.2498 -0.0107 0.0772 0.1191 -0.327 -0.0617 0.4059 -0.0448 0.0416 -0.0576 -0.0091 0.194 0.0146 0.166 29.4509 3.5649 12.1313 4 6.096 -0.9432 -2.4111 3.1183 -2.6582 9.6404 -0.0251 -0.0192 0.1673 0.0587 0.0871 0.2076 -0.6978 -0.503 -0.062 0.115 0.0179 0.0074 0.1476 0.0326 0.2022 17.8506 9.2607 8.49 5 19.7114 7.6473 1.3411 2.9727 0.4955 22.6968 0.1464 -0.4597 0.9019 0.0309 -0.138 0.3251 -0.9986 0.0197 -0.0084 0.1604 -0.102 0.1149 0.1688 -0.0971 0.2382 26.7257 9.7498 5.1872 6 2.8609 0.3265 -4.5056 6.464 -0.6486 7.548 -0.0578 0.1528 -0.2036 -0.3913 -0.0186 0.1021 0.0968 -0.1321 0.0765 0.1124 -0.0049 -0.0384 0.1443 -0.0096 0.1878 25.7445 0.1846 3.4522 7 3.0272 0.5891 -2.6163 0.1678 -1.3438 15.9174 -0.0714 -0.4067 -0.2742 -0.0112 -0.1002 -0.0685 0.1594 0.4118 0.1716 0.0657 -0.0313 -0.0405 0.19 0.053 0.2981 20.2762 -2.3524 20.2728 8 2.9867 1.238 -3.0024 0.7526 -1.7708 7.0221 0.0615 -0.1561 -0.0731 0.1958 -0.2535 -0.2344 -0.0225 0.6691 0.192 0.2482 -0.0955 -0.1387 0.2627 0.1012 0.3028 16.4799 -4.3788 39.8034 9 6.8206 1.6608 -4.4005 0.9769 -2.0989 4.6984 0.0117 -0.7898 0.3222 0.2634 -0.0509 -0.0497 -0.4053 0.2593 0.0392 0.4935 -0.0609 -0.1103 0.1892 -0.0124 0.2253 9.6782 1.5574 46.4644 10 4.3446 0.1856 -0.1879 1.7051 -4.0516 9.7975 0.1558 0.0025 0.11 0.028 -0.0507 -0.0305 -0.0843 0.2312 -0.1052 0.1935 -0.1252 -0.0753 0.1994 -0.0294 0.3101 16.0268 6.7315 33.3449 11 10.9192 9.7816 1.1562 16.539 4.0579 1.3118 0.1772 -0.0871 0.4296 0.1113 -0.0462 -0.0015 -0.0666 0.0494 -0.131 0.293 -0.1507 0.0614 0.1911 0.0251 0.172 15.1344 6.7752 19.644 12 14.6996 -1.6001 -0.4522 10.5202 1.5403 9.3765 0.1501 -0.08 0.1979 0.1963 0.0678 0.0228 -0.6582 0.2715 -0.2179 0.0935 0.0313 -0.0161 0.1193 0.0041 0.1294 7.4864 3.8666 16.287 13 3.5725 1.2966 1.8701 6.5761 -1.0691 20.6953 0.0334 0.0696 -0.2335 -0.0544 -0.1095 -0.0748 -0.069 -0.0053 0.0761 0.0023 0.0012 -0.0021 0.0527 0.0142 0.1807 9.846 -3.538 16.5203 14 6.0928 0.9369 -7.4939 0.1609 -1.6615 24.6858 -0.0434 0.1236 -0.4929 -0.0137 0.0126 -0.0572 0.2214 -0.0064 0.0308 0.0569 -0.0184 -0.0308 0.0714 0.0473 0.1992 9.0406 -5.3679 28.7732 15 5.3416 3.0651 -1.4006 3.9743 -4.5242 10.0869 0.0198 -0.175 -0.1328 0.3223 -0.2113 -0.3938 0.0129 0.5099 0.1915 0.1683 0.0017 -0.0656 0.0875 0.004 0.1628 7.0916 -9.3551 41.3264 16 2.8309 10.8378 7.7032 42.4531 29.4549 20.963 -0.0721 -0.0929 0.0443 0.227 -0.0408 0.4204 -0.2219 -0.2559 0.1129 0.43 0.055 0.0376 0.238 0.0691 0.2045 3.9318 -12.4175 48.5716 17 1.1883 0.066 0.6813 10.8008 -2.9914 1.8792 -0.0475 0.0973 -0.1043 0.0614 0.0276 -0.0265 -0.1012 -0.0597 0.0199 0.0823 0.0025 -0.0079 0.1005 -0.0044 0.1006 0.8046 -3.6231 36.3596 18 17.5347 1.968 9.2584 5.6378 -4.8165 11.2205 -0.6656 0.9158 0.5999 -0.1081 -0.1705 -0.4285 -0.324 0.7873 0.8361 0.2511 -0.1018 -0.0772 0.1834 0.0778 0.3224 8.4853 11.8616 31.3174 19 4.5825 -1.2923 -1.5821 11.1364 8.8873 13.3712 0.0517 0.3771 0.1296 -0.825 -0.0801 -0.3243 -0.5331 0.1814 0.0284 0.3157 -0.0805 -0.0429 0.3347 0.1167 0.3709 9.3171 18.6236 31.4907 20 1.7153 1.3069 -0.9646 5.6699 -2.6108 2.2662 0.0474 -0.1464 0.1766 0.3317 -0.1728 -0.133 -0.1802 0.2156 0.1254 0.2731 -0.0267 -0.0373 0.162 -0.0199 0.1287 2.2026 7.7881 43.8612 21 28.302 -14.1195 18.3794 7.0499 -9.1713 11.9371 -0.0698 -1.9073 -1.5487 0.0274 1.0466 0.7996 -0.0726 -1.268 -0.9767 0.4337 0.1206 -0.33 1.2447 -0.0461 0.5987 -13.7181 16.4403 -3.4847 22 8.7552 -6.1216 7.0318 15.6802 -7.2375 6.1257 -0.0845 -0.326 -0.2201 -0.2041 0.367 0.8625 -0.0019 -0.3415 -0.2825 0.1782 -0.1166 0.0466 0.5521 -0.2913 0.2647 -9.5092 9.581 -0.7158 23 10.2707 -1.0322 -0.4397 9.229 3.3121 8.2656 0.0371 0.1457 -0.8148 0.2428 -0.056 0.095 0.7448 -0.1473 0.0189 0.172 0.0236 -0.0199 0.1886 -0.0071 0.1342 0.1576 5.3858 4.218 24 14.2667 7.3749 -5.2986 7.2579 -0.9096 10.7085 0.0546 0.5745 -0.6217 -0.503 -0.0002 -0.3356 0.6339 -0.0602 -0.0544 0.2096 0.0541 0.0042 0.2641 -0.0729 0.147 -0.1443 7.5843 -5.7982 25 9.9128 5.0832 -6.2236 14.8755 -0.613 9.2551 0.3499 0.5807 0.0235 -0.6971 -0.57 0.0856 -0.5465 -0.363 0.2201 0.3025 0.0365 -0.0679 0.4247 0.0057 0.1608 -4.3563 12.0117 -9.3225 26 9.9663 -7.9553 1.4759 6.4113 -2.0759 13.7271 0.8138 0.7863 0.1949 -0.611 -0.5893 -0.1306 -0.5246 -0.0988 -0.2245 0.4276 -0.0354 -0.0591 0.3223 0.0441 0.2112 -2.0344 17.3099 -3.0107 27 5.525 -1.2431 -3.0692 4.6984 3.83 9.6971 0.0126 0.3541 0.0612 -0.2297 0.0087 0.1717 -0.2552 -0.6047 -0.0212 0.113 0.0409 -0.033 0.1212 -0.0179 0.1071 -5.761 16.9321 7.7885 28 14.4316 -1.7642 -3.2124 8.4647 -6.0188 20.0316 -0.6128 0.2369 0.3214 -1.1205 0.0955 0.4324 -0.2669 -1.5242 0.5173 0.342 0.0976 -0.1155 0.2657 -0.0437 0.273 -13.1427 17.9536 16.471 29 5.7068 -1.304 -8.149 1.1135 0.338 23.433 -0.1621 0.1428 -0.2202 -0.0197 -0.3123 0.3689 -0.1067 -0.2931 0.4743 0.2768 0.0374 0.0221 0.3448 -0.0037 0.3525 -17.3613 18.2473 26.6062 30 11.7697 -3.5174 0.1828 17.5767 -3.1496 12.7458 -0.0458 0.0055 -0.0971 0.1191 -0.0834 0.4558 -0.1248 -1.0126 0.1292 0.1997 -0.0284 0.0674 0.2811 -0.0382 0.2562 -18.8829 15.4048 38.3789 31 5.6967 1.0933 -1.7825 1.9033 5.2802 19.3561 0.0837 -0.2147 -0.0868 0.1888 -0.0915 0.0456 0.48 -0.1082 0.0078 0.1624 0.0082 0.0855 0.1976 0.0331 0.3887 -15.2868 7.942 33.0992 32 3.469 0.5069 -3.1935 0.673 1.7184 16.2197 -0.0844 0.5068 0.1433 -0.192 -0.0557 0.2856 -0.3795 -0.6152 0.14 0.1815 0.033 -0.0317 0.307 0.0172 0.3162 -12.4865 6.4676 19.8718 33 13.382 3.7544 1.6231 8.5983 0.2843 4.2771 -0.1697 0.1933 -0.1639 0.1576 0.0419 0.0584 0.5019 -0.0981 0.1278 0.1328 0.0074 -0.0146 0.0875 0.0132 0.0906 -1.4015 7.9281 13.4889 34 9.8889 -3.8456 -4.3702 4.5652 2.8825 6.5471 0.0691 0.0885 -0.0536 0.2946 -0.004 -0.5009 -0.1656 0.3396 -0.0651 0.0969 0.0077 -0.0405 0.0713 -0.0216 0.1669 3.512 16.0952 15.1974 35 6.076 1.4259 -5.7334 8.0723 -2.9983 18.9834 0.072 -0.0751 0.1615 0.1085 -0.1346 -0.2516 -0.2058 0.3436 0.0627 0.1134 0.0298 -0.027 0.0656 -0.0242 0.1281 -3.8191 18.3888 23.8697 36 5.2127 -1.6729 -4.4013 4.3561 3.0493 7.9545 0.041 -0.163 0.1543 0.3597 -0.0855 0.482 -0.056 -0.2547 0.0445 0.2077 -0.0023 0.0314 0.1433 -0.0036 0.2274 -11.3599 21.5198 37.9691 37 0.3654 -0.0146 1.005 4.1585 0.933 3.026 -0.0449 0.0313 -0.0555 0.5289 0.279 -0.0196 0.0412 0.2176 -0.2341 0.2715 0.0201 -0.012 0.2297 -0.0508 0.3081 -4.7464 23.695 41.5763 38 3 1.5676 0.9822 10.3001 6.1722 5.5744 -0.0636 0.1468 0.096 -0.1486 0.0592 -0.0707 -0.2667 0.12 0.0044 0.1113 -0.0012 -0.0056 0.0742 0.042 0.1007 -3.5913 7.7679 30.3673 39 4.4877 0.3181 -1.457 8.7302 -2.9747 8.5322 -0.017 0.123 -0.6287 -0.0723 0.0937 -0.0106 0.8164 -0.3549 -0.0767 0.1882 -0.074 -0.0216 0.214 -0.034 0.2439 -7.9605 -8.3738 28.4225 40 1.3286 -0.5613 -0.184 7.3891 4.9102 5.0101 0.0478 -0.1085 0.0538 0.458 -0.172 0.3045 -0.1219 -0.2789 0.1242 0.1974 -0.0136 0.0476 0.1693 0.0281 0.1568 -8.9154 5.0111 40.3375
精密化 TLSグループ 大きな表を表示 (5 x 40) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A14 - 19 2 X-RAY DIFFRACTION 2 A20 - 25 3 X-RAY DIFFRACTION 3 A26 - 36 4 X-RAY DIFFRACTION 4 A37 - 50 5 X-RAY DIFFRACTION 5 A51 - 56 6 X-RAY DIFFRACTION 6 A57 - 73 7 X-RAY DIFFRACTION 7 A74 - 85 8 X-RAY DIFFRACTION 8 A86 - 102 9 X-RAY DIFFRACTION 9 A103 - 113 10 X-RAY DIFFRACTION 10 A114 - 123 11 X-RAY DIFFRACTION 11 A124 - 129 12 X-RAY DIFFRACTION 12 A130 - 134 13 X-RAY DIFFRACTION 13 A135 - 143 14 X-RAY DIFFRACTION 14 A144 - 151 15 X-RAY DIFFRACTION 15 A152 - 160 16 X-RAY DIFFRACTION 16 A161 - 165 17 X-RAY DIFFRACTION 17 A166 - 184 18 X-RAY DIFFRACTION 18 A185 - 189 19 X-RAY DIFFRACTION 19 A190 - 196 20 X-RAY DIFFRACTION 20 A197 - 217 21 X-RAY DIFFRACTION 21 B24 - 29 22 X-RAY DIFFRACTION 22 B30 - 35 23 X-RAY DIFFRACTION 23 B36 - 47 24 X-RAY DIFFRACTION 24 B48 - 54 25 X-RAY DIFFRACTION 25 B55 - 64 26 X-RAY DIFFRACTION 26 B65 - 71 27 X-RAY DIFFRACTION 27 B72 - 82 28 X-RAY DIFFRACTION 28 B83 - 87 29 X-RAY DIFFRACTION 29 B88 - 98 30 X-RAY DIFFRACTION 30 B99 - 106 31 X-RAY DIFFRACTION 31 B107 - 115 32 X-RAY DIFFRACTION 32 B116 - 123 33 X-RAY DIFFRACTION 33 B124 - 132 34 X-RAY DIFFRACTION 34 B133 - 143 35 X-RAY DIFFRACTION 35 B144 - 150 36 X-RAY DIFFRACTION 36 B151 - 164 37 X-RAY DIFFRACTION 37 B165 - 171 38 X-RAY DIFFRACTION 38 B172 - 190 39 X-RAY DIFFRACTION 39 B191 - 199 40 X-RAY DIFFRACTION 40 B200 - 217