ソフトウェア 名称 バージョン 分類 NB SCALA3.3.20データスケーリング Show PHASER位相決定 Show 直接法位相決定 Show REFMAC精密化 Show PDB_EXTRACT3.11 データ抽出 Show DNAデータ収集 XSCALEデータスケーリング
精密化 構造決定の手法 : 分子置換開始モデル : 2HMT, 2HMU, 2HMV解像度 : 2.93→89.12 Å / Cor.coef. Fo :Fc : 0.916 / Cor.coef. Fo :Fc free : 0.888 / WRfactor Rfree : 0.2616 / WRfactor Rwork : 0.2358 / Occupancy max : 1 / Occupancy min : 1 / FOM work R set : 0.782 / SU B : 44.29 / SU ML : 0.384 / SU R Cruickshank DPI : 0.4183 / SU Rfree : 0.4501 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R Free : 0.45 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD詳細 : HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : RESIDUAL ONLYRfactor 反射数 %反射 Selection details Rfree 0.2784 1193 5 % RANDOM Rwork 0.2516 - - - all 0.253 23792 - - obs 0.253 23792 99.68 % -
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 : 1.2 Å / 溶媒モデル : MASK原子変位パラメータ Biso max : 245.02 Å2 / Biso mean : 96.577 Å2 / Biso min : 22.39 Å2 Baniso -1 Baniso -2 Baniso -3 1- -2.85 Å2 0 Å2 0.5 Å2 2- - -1.34 Å2 0 Å2 3- - - 4.8 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.93→89.12 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 6626 0 108 0 6734
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.011 0.019 6735 X-RAY DIFFRACTION r_angle_refined_deg1.352 1.978 9123 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.876 5 835 X-RAY DIFFRACTION r_dihedral_angle_2_deg34.271 25.254 295 X-RAY DIFFRACTION r_dihedral_angle_3_deg17.811 15 1196 X-RAY DIFFRACTION r_dihedral_angle_4_deg22.248 15 28 X-RAY DIFFRACTION r_chiral_restr0.099 0.2 1066 X-RAY DIFFRACTION r_gen_planes_refined0.004 0.02 4906
Refine LS restraints NCS Refine-ID : X-RAY DIFFRACTION / タイプ : TIGHT THERMAL / Weight position : 0.5
Ens-ID Dom-ID Auth asym-ID 数 Rms dev position (Å)1 1 A1038 5.81 1 2 B1038 10.03 1 3 C1038 9.09 1 4 D1038 8.3 2 1 A396 13.31 2 2 B396 16.7 2 3 C396 16.2 2 4 D396 7.51
LS精密化 シェル 解像度 : 2.93→3.006 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.414 79 - Rwork 0.356 1607 - all - 1686 - obs - - 99.88 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 24) 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 5.5381 0.512 -0.4034 4.489 2.5252 3.8412 -0.3787 0.0398 0.4018 -0.0519 0.0752 0.5479 -0.8107 -0.1811 0.3035 0.3364 0.0714 -0.101 0.0316 0.0043 0.3209 21.3653 43.5005 -14.8893 2 12.2878 -3.2004 -2.2549 21.8591 -8.6273 4.5019 -1.0699 0.7191 -0.0761 0.3683 1.2614 0.5866 0.0371 -0.9525 -0.1915 0.3661 0.2053 -0.2326 0.6756 -0.2357 0.5639 13.4545 33.4765 -21.6918 3 1.0921 -1.1133 1.3715 3.6406 -2.127 4.3093 -0.1299 0.3111 -0.1704 -0.4389 0.063 -0.0731 0.056 0.1931 0.0669 0.1479 -0.1237 0.0484 0.1695 -0.0813 0.2517 28.2195 25.376 -17.6741 4 21.1065 -5.738 21.1392 21.5267 16.4071 45.797 2.212 -0.4607 -2.0096 -4.8187 -0.439 0.4951 -2.5556 -1.1135 -1.7731 1.1651 0.0234 -0.0364 0.3676 0.2237 1.2887 48.3667 26.2895 -17.4284 5 17.1028 -3.2589 -9.571 11.407 -10.9908 25.443 -2.1977 -0.8229 -0.6148 1.5918 -0.469 -1.1592 1.517 2.7053 2.6667 0.9877 0.4847 0.0879 0.5478 0.3001 0.8231 65.0164 25.751 -10.9057 6 8.0756 2.0139 -1.1353 14.0976 -9.6467 8.6104 -0.6194 -0.8997 -0.5335 0.4353 0.1139 -0.9002 -0.1056 0.4866 0.5055 0.1348 0.1627 0.1496 0.4923 0.2401 0.8033 59.6452 28.0178 -12.4412 7 3.7436 -1.4807 -0.6324 2.9276 -0.6977 4.1314 0.225 0.1545 -0.4759 -0.3699 0.0892 0.1592 0.5461 0.1127 -0.3142 0.1432 0.0066 -0.0695 0.0395 -0.0842 0.2594 30.8099 9.6985 -3.7703 8 12.3891 -2.6124 -2.6458 9.6628 -3.6329 8.5754 -0.2407 -0.5152 -0.4191 0.0462 0.0536 0.0568 -0.0037 0.4918 0.1871 0.0949 0.0496 -0.0774 0.076 -0.0578 0.2179 36.1529 12.5368 3.5111 9 6.272 0.79 2.1384 1.6409 -1.0489 6.382 0.0801 -0.3613 -0.2709 0.2495 0.306 -0.0526 0.2307 -0.1777 -0.3861 0.1295 0.0559 -0.0199 0.1197 -0.0285 0.2311 31.8832 19.1077 7.4439 10 0.8718 -0.4333 2.0614 0.5352 -0.9613 6.3119 -0.2721 0.0785 -0.0682 0.2619 0.1373 -0.1896 -0.7246 0.3231 0.1348 0.2517 -0.0237 -0.0567 0.1441 -0.0916 0.2688 32.2081 31.1028 -2.6245 11 8.8031 0.346 -2.1506 3.9483 0.4184 8.2855 -0.3601 0.5279 -1.1846 -0.2289 0.1106 0.2768 -0.1623 -0.4989 0.2496 0.2061 -0.1535 0.1524 0.1627 -0.1552 0.3554 47.4568 36.2482 -28.6581 12 3.6449 -3.182 2.1892 8.331 -0.3203 7.2812 0.1077 0.4374 -0.5722 0.3644 -0.1714 0.376 0.5869 0.1154 0.0637 0.2314 -0.1759 0.1208 0.2895 -0.2243 0.3739 49.5617 34.1359 -31.5394 13 2.737 -0.2733 -0.0373 6.5185 1.0499 3.879 -0.155 -0.0294 -0.3832 -0.168 -0.1869 -0.2464 0.219 0.0823 0.3419 0.1656 0.1686 0.0723 0.2018 0.0908 0.2387 7.8339 8.7685 26.7531 14 4.0727 -1.3189 0.7394 4.1113 0.5976 4.8753 -0.294 -0.1571 -0.8239 -0.2959 0.0622 0.6698 0.0493 -0.4572 0.2318 0.1066 0.0576 0.0279 0.2329 0.0585 0.2745 -4.2241 10.2015 26.0221 15 5.1255 1.6137 -1.3847 4.5693 0.2042 0.5397 0.0043 -0.421 0.2422 0.0873 0.0108 0.3055 -0.0916 -0.0072 -0.0151 0.166 0.2162 -0.0665 0.3886 -0.0226 0.1783 -1.7537 25.0905 30.6278 16 0.5151 -0.1346 2.2327 7.7635 -2.5072 10.2125 0.1014 -0.0483 -0.0345 0.4875 -0.1841 -0.6095 0.0365 -0.1598 0.0826 0.4733 0.0599 -0.1808 0.5343 0.032 0.0971 19.9044 30.0385 44.0828 17 0.1701 0.3871 -0.9405 5.5551 2.6129 10.2512 0.0888 0.0002 0.0095 -1.1785 -0.287 -0.1062 -1.2677 -0.1621 0.1982 0.7034 -0.0731 -0.215 0.5567 0.1913 0.4989 31.3494 30.0291 59.1873 18 0.9181 2.2798 -0.1916 7.7045 0.1325 2.4734 0.2527 -0.3087 -0.2713 -0.3727 -0.5041 -1.4661 -0.2929 0.2614 0.2513 0.7052 -0.1799 -0.056 0.6778 0.1744 0.7519 30.3999 26.7255 53.8226 19 2.8066 -0.4607 -0.1811 3.2702 -0.3294 4.668 -0.1223 -0.1098 0.4194 0.194 0.1082 -0.0624 -0.6135 0.0433 0.0141 0.2436 0.0917 -0.031 0.0707 -0.0474 0.1256 19.1277 40.5228 24.4913 20 3.4136 1.3779 -2.4546 1.7376 -0.5289 1.9789 -0.0075 -0.3677 -0.3475 0.0151 -0.0433 -0.5295 -0.074 0.2259 0.0509 0.1782 0.1509 -0.0176 0.3023 0.0738 0.2338 18.7196 22.7505 28.7714 21 34.0784 -6.2892 -9.2675 2.9937 -1.3747 9.5643 -1.2487 -0.1787 -1.3426 1.2533 0.5673 -0.2637 -0.9097 0.3998 0.6814 0.7139 0.4628 -0.3824 0.9066 -0.2812 0.6593 17.8166 16.3336 49.5136 22 4.481 2.7059 -5.0766 5.9984 -12.5625 26.5171 -1.501 -0.0171 0.5355 0.0249 -0.5424 -0.6607 -0.234 1.5315 2.0434 1.1611 0.0696 0.0464 1.2866 0.225 1.3299 -1.1741 18.0416 58.9803 23 2.535 4.0262 3.0825 14.0104 -3.2919 14.6377 0.2239 -0.8947 -0.5396 1.379 0.4367 -0.4228 -0.81 -1.739 -0.6606 0.8945 0.2555 0.0303 1.5323 0.5071 0.2609 10.0811 18.1801 62.2555 24 10.0943 6.0251 4.6317 5.1831 2.7172 2.9465 0.4553 -1.3577 -0.5958 0.9488 -0.4257 0.0051 0.0242 -0.3256 -0.0297 0.7387 0.1068 -0.0227 0.7871 0.2805 0.2228 8.3156 18.094 56.59
精密化 TLSグループ 大きな表を表示 (5 x 24) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A8 - 77 2 X-RAY DIFFRACTION 2 A78 - 96 3 X-RAY DIFFRACTION 3 A97 - 142 4 X-RAY DIFFRACTION 4 A143 - 155 5 X-RAY DIFFRACTION 5 A156 - 174 6 X-RAY DIFFRACTION 6 A177 - 222 7 X-RAY DIFFRACTION 7 B8 - 65 8 X-RAY DIFFRACTION 8 B66 - 79 9 X-RAY DIFFRACTION 9 B80 - 104 10 X-RAY DIFFRACTION 10 B105 - 138 11 X-RAY DIFFRACTION 11 B139 - 173 12 X-RAY DIFFRACTION 12 B174 - 222 13 X-RAY DIFFRACTION 13 C8 - 45 14 X-RAY DIFFRACTION 14 C46 - 99 15 X-RAY DIFFRACTION 15 C100 - 127 16 X-RAY DIFFRACTION 16 C128 - 157 17 X-RAY DIFFRACTION 17 C161 - 182 18 X-RAY DIFFRACTION 18 C183 - 222 19 X-RAY DIFFRACTION 19 D8 - 96 20 X-RAY DIFFRACTION 20 D97 - 143 21 X-RAY DIFFRACTION 21 D144 - 157 22 X-RAY DIFFRACTION 22 D158 - 166 23 X-RAY DIFFRACTION 23 D167 - 185 24 X-RAY DIFFRACTION 24 D186 - 222