ソフトウェア 名称 バージョン 分類 NB XSCALEデータスケーリング Show MOLREP位相決定 Show PHENIX1.8.4_1496精密化 Show PDB_EXTRACT3.14 データ抽出 Show XDS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 : PDB entry 2FYW解像度 : 2.5→45.67 Å / FOM work R set : 0.8477 / SU ML : 0.32 / σ(F) : 1.36 / 位相誤差 : 22.09 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Selection details Rfree 0.2139 3664 5.04 % RANDOM Rwork 0.1744 - - - obs 0.1764 72721 99.53 % -
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 Biso max : 104.15 Å2 / Biso mean : 44.3 Å2 / Biso min : 18.21 Å2 精密化ステップ サイクル : LAST / 解像度 : 2.5→45.67 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 11642 0 18 241 11901
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.007 11852 X-RAY DIFFRACTION f_angle_d1.029 15980 X-RAY DIFFRACTION f_chiral_restr0.045 1846 X-RAY DIFFRACTION f_plane_restr0.005 2018 X-RAY DIFFRACTION f_dihedral_angle_d13.159 4436
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 26
大きな表を表示 (7 x 26) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)2.5-2.5328 0.3443 140 0.2505 2614 2754 100 2.5328-2.5675 0.2949 122 0.242 2683 2805 100 2.5675-2.6042 0.2802 142 0.2348 2591 2733 99 2.6042-2.6431 0.2571 150 0.2316 2590 2740 99 2.6431-2.6844 0.2844 150 0.2277 2645 2795 100 2.6844-2.7284 0.3108 138 0.2383 2635 2773 100 2.7284-2.7754 0.3007 155 0.2329 2612 2767 100 2.7754-2.8259 0.2709 143 0.2193 2639 2782 100 2.8259-2.8802 0.2546 135 0.215 2642 2777 100 2.8802-2.939 0.2849 124 0.2028 2616 2740 100 2.939-3.0029 0.266 147 0.2005 2663 2810 100 3.0029-3.0727 0.2616 140 0.2112 2657 2797 100 3.0727-3.1496 0.2328 133 0.2 2618 2751 100 3.1496-3.2347 0.2345 143 0.1966 2646 2789 99 3.2347-3.3299 0.232 141 0.1992 2637 2778 99 3.3299-3.4373 0.2593 134 0.1917 2614 2748 99 3.4373-3.5601 0.23 142 0.1858 2663 2805 100 3.5601-3.7026 0.2213 138 0.1804 2653 2791 100 3.7026-3.871 0.2189 138 0.1579 2672 2810 100 3.871-4.075 0.1832 139 0.1449 2683 2822 100 4.075-4.3301 0.1527 125 0.1373 2684 2809 100 4.3301-4.6642 0.164 133 0.126 2675 2808 99 4.6642-5.133 0.162 150 0.1366 2642 2792 98 5.133-5.8744 0.211 155 0.1696 2707 2862 100 5.8744-7.396 0.1908 159 0.1698 2724 2883 100 7.396-45.6774 0.1396 148 0.1298 2852 3000 99
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 33) 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 4.3738 0.3857 -0.3656 7.127 1.181 2.8524 -0.0147 -0.1409 0.3314 -0.1742 0.1118 -0.2894 -0.2487 0.4457 -0.1346 0.2176 -0.0166 -0.0258 0.3 -0.0014 0.2239 11.9293 44.7451 8.2143 2 3.312 -2.9863 3.1165 3.5379 -2.4369 2.9415 -0.0592 -0.3033 -0.1781 0.0816 0.1178 0.2471 -0.1226 0.143 -0.0062 0.2428 -0.0055 0.0454 0.2681 -0.0142 0.2798 12.0016 32.8145 12.4752 3 5.7387 1.3623 -0.0269 2.0604 -0.5794 3.012 0.1355 0.0395 0.8233 0.0104 0.1155 0.5293 -0.3848 -0.2133 -0.2415 0.3345 0.0321 0.0358 0.2008 0.0372 0.4129 -16.1342 47.8039 12.7337 4 7.266 1.56 -3.26 0.6411 -0.9047 3.061 0.1043 0.2778 0.429 0.0372 0.0434 0.093 -0.1344 0.0254 -0.1471 0.3093 0.0038 -0.0422 0.2061 0.0118 0.2799 -6.5076 43.584 7.3168 5 1.136 -0.2925 0.5102 4.5277 -0.2769 2.2929 0.082 0.1108 -0.2804 0.0491 -0.1323 0.4389 0.5358 -1.0206 0.1691 0.3316 -0.0564 -0.0137 0.3786 -0.0344 0.434 19.2826 10.7867 22.4138 6 6.7614 0.0348 1.6104 7.6451 3.2597 8.3171 0.1244 0.1825 -0.4489 -0.208 -0.0845 0.1945 0.5751 -0.244 -0.0031 0.25 -0.059 0.0628 0.2175 0.0897 0.2244 25.9927 16.1438 14.1176 7 4.2075 1.078 -0.6939 9.169 2.5056 6.0439 -0.0999 0.0291 -0.145 -0.3767 -0.0256 -0.6903 -0.0565 0.6507 0.1777 0.1465 0.0618 -0.0232 0.3089 0.05 0.2896 31.6888 22.0784 15.5283 8 4.5436 -2.4125 2.9112 3.6107 -3.6858 2.3078 -0.1432 -0.1478 0.1053 0.2164 0.1375 0.0246 -0.1166 -0.183 0.0268 0.2808 -0.0067 0.0079 0.2621 -0.0042 0.221 21.61 27.0532 18.9104 9 6.6266 -0.607 1.6884 3.4255 0.0856 6.0506 0.111 -0.3664 -0.7865 0.5232 0.0979 -0.1829 0.9972 0.1481 -0.2019 0.5104 0.0266 -0.0425 0.2311 0.0262 0.3644 32.2991 8.1625 42.2672 10 3.8803 0.3447 -1.478 5.3924 2.591 4.5451 -0.0191 -0.4559 -0.0453 0.4898 -0.0261 -0.1823 0.2448 -0.0174 0.044 0.3084 0.0087 -0.0866 0.2948 0.0207 0.2271 31.936 19.1601 49.4983 11 3.2881 0.6556 0.4735 8.2942 1.801 4.4836 -0.0299 0.2326 -0.219 -0.2035 0.0725 -0.5731 0.5186 0.4229 -0.0535 0.2641 0.0309 -0.0037 0.2802 0.0405 0.2906 34.5019 11.7513 24.4069 12 8.5901 2.027 2.9906 4.9854 0.2167 3.0343 0.1007 0.9265 -0.8642 -0.2959 -0.0102 -0.1145 0.6962 0.4547 -0.1083 0.4248 0.0689 0.0941 0.4059 -0.1222 0.3342 6.5392 11.0818 65.4315 13 5.6585 -2.703 1.5049 9.7745 0.342 3.5885 -0.2324 -0.5836 0.0101 0.4968 0.3868 -0.6819 0.0926 0.1288 -0.2021 0.3676 -0.0282 -0.0251 0.4079 -0.0288 0.2203 8.6124 19.5231 77.3878 14 4.4982 5.0404 -3.1147 9.2573 -2.7151 2.5515 -0.1534 0.0342 0.2106 0.0334 0.2116 -0.0781 0.0743 0.0787 -0.038 0.2791 0.0629 -0.0278 0.3854 -0.0614 0.2336 9.1376 27.4337 68.8388 15 9.1942 -0.687 -3.8347 2.1901 -1.7232 7.3647 -0.2388 0.3187 -0.7686 -0.2692 0.0649 0.2748 0.877 0.1777 0.2181 0.4177 0.0377 0.0294 0.3182 -0.095 0.3409 -12.2738 8.5091 63.5214 16 4.7156 -0.7944 0.5539 5.3502 -2.2071 4.3849 0.0284 0.0484 0.0392 0.1346 0.0283 0.4588 0.1537 -0.3644 -0.0569 0.2638 -0.0345 0.0406 0.2593 -0.0682 0.2624 -23.1429 16.4898 65.502 17 2.0752 -0.3608 0.7269 0.9289 -0.0337 1.0968 -0.0907 -0.2501 0.0494 0.247 0.0337 -0.0438 0.0003 -0.0395 0.0282 0.3251 -0.0149 0.0317 0.2959 -0.0317 0.2074 -10.4405 17.4674 71.5958 18 3.4049 0.3426 -3.1223 6.8434 -0.9974 8.5455 -0.1141 -0.2695 0.4676 0.0089 0.0418 -0.0847 -0.8928 -0.5787 0.0475 0.3382 0.0634 -0.0676 0.3393 -0.0359 0.3595 20.1373 49.4419 61.7633 19 2.9504 -0.9135 -1.241 8.7024 2.3271 6.4988 -0.0971 -0.5171 0.347 0.8484 0.0918 -0.3829 -0.1501 0.3399 -0.0006 0.2808 -0.0141 -0.0909 0.4397 -0.0566 0.3005 27.2211 39.7896 68.4785 20 4.2143 3.8182 -2.3897 9.4289 -2.965 1.5604 -0.2426 -0.0595 0.3532 -0.0359 0.1179 0.292 0.0385 0.0274 0.1063 0.27 -0.0207 -0.0812 0.3794 -0.0411 0.2795 19.7521 32.6486 63.6175 21 6.2314 -0.5102 -3.9071 3.021 -0.1599 6.022 0.1219 -0.1535 0.6558 -0.2027 0.0456 -0.3463 -1.1618 0.6001 -0.1856 0.5952 -0.1882 -0.1182 0.3807 -0.0029 0.46 33.7509 50.6359 41.4999 22 5.7138 1.0006 -1.867 8.2371 2.1287 7.7909 -0.1693 0.2733 0.1513 -0.1869 0.2017 -0.5692 -0.3021 0.6777 0.0026 0.2254 -0.0616 -0.0729 0.3292 0.0178 0.284 37.1246 42.369 35.6148 23 1.3688 0.238 -0.2019 0.6248 0.2403 4.8669 -0.0531 -0.208 0.1498 0.0203 -0.0179 -0.0823 -0.4926 0.194 0.0304 0.3251 -0.0296 -0.0901 0.3367 0.0129 0.4229 32.1617 41.8879 45.1626 24 4.0642 1.7914 1.0188 7.2738 -0.6893 5.8891 -0.3065 0.157 0.7544 -0.1698 0.2305 0.4672 -0.847 -0.2841 0.0938 0.3519 0.0471 -0.0246 0.3266 -0.0319 0.3516 -29.7108 46.4287 46.9546 25 0.121 0.4438 0.0695 3.8791 2.9628 6.5834 0.0559 -0.0024 0.1475 0.0297 0.0703 0.1173 -0.1533 -0.3051 -0.1697 0.229 -0.0352 0.0296 0.3428 -0.0141 0.3711 -29.5345 36.1358 45.5983 26 3.2599 -1.9136 0.9718 3.7039 -0.6267 5.2399 -0.275 -0.6277 0.6523 0.519 0.0696 -0.1918 -0.8182 -0.1993 0.162 0.4388 0.0087 -0.0367 0.3895 -0.165 0.442 -14.6106 48.9274 70.1909 27 5.0645 -0.8451 2.7194 0.5361 -0.7542 3.3351 -0.2083 -0.3058 0.5706 0.1289 0.058 -0.0688 -0.3309 -0.2133 0.1493 0.3825 -0.0194 0.0223 0.2696 -0.0847 0.3573 -18.2279 43.3739 64.7279 28 6.2922 -1.1993 -3.1326 6.834 1.0871 4.9479 -0.0604 -0.6467 -0.592 0.5031 -0.2079 -0.1973 0.6709 0.4729 0.2897 0.4178 0.0076 -0.065 0.3066 0.1115 0.2504 -24.4612 12.4044 32.9443 29 5.9023 1.3877 -0.5692 8.4418 -2.3209 6.6484 -0.0601 0.0475 -0.2849 0.443 0.0791 0.6474 0.2885 -0.7811 -0.0311 0.2089 -0.03 0.0183 0.3221 -0.0438 0.3072 -35.3727 21.3341 28.5996 30 0.7965 -0.5153 0.599 5.6516 5.8425 6.9167 -0.0559 -0.0073 -0.0192 0.0555 0.241 -0.1081 -0.0276 0.2006 -0.1424 0.2281 -0.0265 -0.024 0.2563 0.0336 0.3071 -27.7795 28.9236 32.9569 31 4.0956 0.8414 0.6736 2.677 -0.0767 2.3964 -0.0059 -0.1418 -0.7366 0.324 -0.1686 -0.5849 0.6079 0.3558 0.1251 0.3726 0.0352 -0.0232 0.2472 0.0837 0.4498 -13.6435 8.6879 17.6896 32 5.8388 1.4509 0.2724 3.7327 0.0448 3.3821 -0.0009 0.1175 -0.2371 -0.107 -0.0518 -0.2259 0.055 0.2691 0.0721 0.239 0.0272 -0.0009 0.1575 0.0335 0.2818 -8.5835 17.9435 7.2344 33 3.3453 0.0054 -1.5176 4.434 -0.2809 4.6283 0.0795 0.0949 -0.0845 -0.0927 -0.0708 0.3927 0.4835 -0.4205 -0.0104 0.3472 -0.0079 -0.049 0.2577 0.014 0.3763 -30.2635 13.8169 18.8367
精密化 TLSグループ 大きな表を表示 (4 x 33) 大きな表を隠す ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 CHAIN A AND (RESSEQ 3:69 )2 X-RAY DIFFRACTION 2 CHAIN A AND (RESSEQ 70:103 )3 X-RAY DIFFRACTION 3 CHAIN A AND (RESSEQ 104:202 )4 X-RAY DIFFRACTION 4 CHAIN A AND (RESSEQ 203:249 )5 X-RAY DIFFRACTION 5 CHAIN B AND (RESSEQ 6:34 )6 X-RAY DIFFRACTION 6 CHAIN B AND (RESSEQ 35:52 )7 X-RAY DIFFRACTION 7 CHAIN B AND (RESSEQ 53:69 )8 X-RAY DIFFRACTION 8 CHAIN B AND (RESSEQ 70:103 )9 X-RAY DIFFRACTION 9 CHAIN B AND (RESSEQ 104:154 )10 X-RAY DIFFRACTION 10 CHAIN B AND (RESSEQ 155:220 )11 X-RAY DIFFRACTION 11 CHAIN B AND (RESSEQ 221:249 )12 X-RAY DIFFRACTION 12 CHAIN C AND (RESSEQ 6:34 )13 X-RAY DIFFRACTION 13 CHAIN C AND (RESSEQ 35:69 )14 X-RAY DIFFRACTION 14 CHAIN C AND (RESSEQ 70:103 )15 X-RAY DIFFRACTION 15 CHAIN C AND (RESSEQ 104:135 )16 X-RAY DIFFRACTION 16 CHAIN C AND (RESSEQ 136:202 )17 X-RAY DIFFRACTION 17 CHAIN C AND (RESSEQ 203:249 )18 X-RAY DIFFRACTION 18 CHAIN D AND (