ソフトウェア 名称 バージョン 分類 PHENIX1.8.4_1496精密化 HKL-2000v715.5データ削減 SCALEPACKデータスケーリング PHASER位相決定
精密化 構造決定の手法 : 分子置換 / 解像度 : 2.504→49.115 Å / SU ML : 0.27 / 交差検証法 : FREE R-VALUE / σ(F) : 1.38 / 位相誤差 : 23.26 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.2345 1350 5.07 % Rwork 0.202 - - obs 0.2037 26601 94.21 %
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精密化ステップ サイクル : LAST / 解像度 : 2.504→49.115 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 5399 0 1 142 5542
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.009 5511 X-RAY DIFFRACTION f_angle_d0.992 7529 X-RAY DIFFRACTION f_dihedral_angle_d14.479 1975 X-RAY DIFFRACTION f_chiral_restr0.068 886 X-RAY DIFFRACTION f_plane_restr0.006 998
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 (%)2.5043-2.5938 0.3312 81 0.3006 1669 X-RAY DIFFRACTION 63 2.5938-2.6976 0.3008 115 0.2642 2152 X-RAY DIFFRACTION 82 2.6976-2.8204 0.2828 120 0.2581 2554 X-RAY DIFFRACTION 97 2.8204-2.9691 0.2781 155 0.2317 2595 X-RAY DIFFRACTION 100 2.9691-3.155 0.2508 142 0.2217 2656 X-RAY DIFFRACTION 100 3.155-3.3986 0.2378 122 0.2089 2668 X-RAY DIFFRACTION 100 3.3986-3.7405 0.2463 164 0.1963 2637 X-RAY DIFFRACTION 100 3.7405-4.2815 0.224 162 0.1792 2668 X-RAY DIFFRACTION 100 4.2815-5.3931 0.1915 165 0.1687 2710 X-RAY DIFFRACTION 100 5.3931-49.1241 0.2031 124 0.1856 2942 X-RAY DIFFRACTION 100
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 13) 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 1.3874 0.6693 -0.3992 2.9527 -0.4917 3.1818 -0.0046 -0.3749 0.0717 0.2416 -0.0963 0.0773 -0.1627 -0.0231 0.0684 0.2719 0.0205 0.0012 0.3725 -0.1174 0.3056 -7.5722 -30.4415 -11.1217 2 1.0091 -0.0344 -0.2568 3.586 -0.038 3.2736 0.0719 -0.2836 0.0141 0.0756 -0.2708 0.6183 0.2876 -0.6576 0.1135 0.2581 -0.0683 -0.0092 0.4581 -0.1105 0.386 -17.0789 -41.8809 -14.9091 3 2.1327 -0.4049 -0.3166 2.2369 -0.2056 1.9659 -0.2016 -0.001 -0.1404 0.0049 -0.0316 0.061 0.2085 -0.1234 0.1495 0.2297 -0.028 0.0123 0.2403 -0.0282 0.2105 -3.8545 -42.9202 -27.6935 4 4.9112 1.5575 -0.9853 1.2932 -0.2916 2.0802 -0.2781 -0.2364 -0.1475 -0.363 0.0196 -0.2018 0.2642 -0.2274 0.1787 0.4413 0.073 0.0814 0.2643 0.0125 0.3589 16.0431 -41.9543 -48.8213 5 4.2771 1.7976 0.169 6.3151 -0.7532 3.5033 0.0517 0.5552 -0.0402 -0.7838 0.3563 0.8484 0.9242 -0.3429 0.0387 0.5384 -0.0158 0.0449 0.2704 -0.0478 0.4319 15.6181 -48.4751 -57.5673 6 2.2 -0.2298 -1.4815 1.3735 0.1502 2.979 0.0264 -0.3182 0.0758 0.0726 0.0736 -0.0701 0.2094 0.4097 -0.1048 0.2313 0.0131 -0.0202 0.2789 -0.0135 0.3662 18.9382 -33.7932 -38.3376 7 1.1023 -0.782 -0.6383 0.808 0.8254 0.8906 0.0433 -0.2725 0.1776 0.2497 -0.0577 -0.1221 -0.2062 0.3363 -0.1883 0.4258 -0.0385 0.0131 0.3386 -0.0847 0.3986 -1.2103 -21.4979 -14.4584 8 1.7994 0.6088 -0.4816 2.1266 -0.7348 2.7009 -0.0122 0.1595 0.194 -0.4054 -0.0114 0.0215 0.0623 -0.4282 0.0076 0.3358 0.0746 -0.0837 0.3442 -0.0183 0.3193 -9.478 -31.9753 -48.0314 9 1.9318 -0.0243 -0.1789 1.1174 -0.4245 1.6544 -0.0206 -0.0682 0.2794 -0.1466 -0.0356 -0.0085 -0.1865 -0.0587 0.0903 0.3001 0.0061 0.0153 0.2522 -0.0375 0.2614 2.3573 -28.8344 -36.0548 10 0.8574 1.4497 -0.0222 5.0624 -0.4313 1.6005 0.1672 -0.5428 0.0408 0.2646 -0.337 -0.1159 0.0727 -0.1846 0.2071 0.2706 0.0467 0.0186 0.4346 0.0268 0.3041 7.5315 -53.7305 -11.0223 11 4.6893 1.9602 0.8263 6.7732 0.9985 2.644 0.001 -0.4502 0.4614 0.6791 -0.2254 -0.2089 -0.32 0.5501 0.4339 0.4945 -0.0303 -0.1035 0.3701 0.0602 0.3841 14.5048 -51.3737 -2.9175 12 1.7787 -0.8968 0.8069 1.8742 -1.2525 2.2393 0.0899 -0.1025 -0.4062 -0.1969 0.061 0.1518 0.3161 -0.2515 -0.0576 0.3274 -0.0173 0.074 0.2492 -0.0305 0.3526 -0.3361 -57.7372 -22.3416 13 0.8368 -0.4566 0.5123 1.208 -0.6707 0.9372 0.0116 0.4189 -0.1883 -0.5556 0.0747 0.3764 0.2658 -0.6769 -0.2539 0.3889 -0.0048 -0.108 0.5822 -0.0768 0.3686 -16.4363 -39.1521 -43.6871
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 5 through 106 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 107 through 145 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 146 through 222 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 223 through 277 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 278 through 298 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 299 through 355 )7 X-RAY DIFFRACTION 7 chain 'A' and (resid 356 through 394 )8 X-RAY DIFFRACTION 8 chain 'B' and (resid 5 through 106 )9 X-RAY DIFFRACTION 9 chain 'B' and (resid 107 through 222 )10 X-RAY DIFFRACTION 10 chain 'B' and (resid 223 through 277 )11 X-RAY DIFFRACTION 11 chain 'B' and (resid 278 through 298 )12 X-RAY DIFFRACTION 12 chain 'B' and (resid 299 through 359 )13 X-RAY DIFFRACTION 13 chain 'B' and (resid 360 through 393 )