ソフトウェア 名称 バージョン 分類 PHENIX(dev_5233: ???)精密化 Aimlessデータスケーリング XDSデータ削減 PHASER位相決定
精密化 構造決定の手法 : 分子置換 / 解像度 : 2.95→49.33 Å / SU ML : 0.39 / 交差検証法 : FREE R-VALUE / σ(F) : 1.34 / 位相誤差 : 23.23 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.2235 2980 5.2 % Rwork 0.1875 - - obs 0.1894 57263 99.97 %
溶媒の処理 減衰半径 : 0.9 Å / VDWプローブ半径 : 1.1 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 : 2.95→49.33 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 15321 0 194 0 15515
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.002 15893 X-RAY DIFFRACTION f_angle_d0.518 21573 X-RAY DIFFRACTION f_dihedral_angle_d10.358 5794 X-RAY DIFFRACTION f_chiral_restr0.043 2361 X-RAY DIFFRACTION f_plane_restr0.004 2764
LS精密化 シェル 大きな表を表示 (7 x 21) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)2.95-3 0.4013 148 0.3517 2580 X-RAY DIFFRACTION 100 3-3.05 0.3538 145 0.3228 2502 X-RAY DIFFRACTION 100 3.05-3.11 0.3188 128 0.3 2552 X-RAY DIFFRACTION 100 3.11-3.17 0.2739 119 0.2527 2588 X-RAY DIFFRACTION 100 3.17-3.23 0.3073 142 0.2386 2519 X-RAY DIFFRACTION 100 3.23-3.3 0.305 143 0.2379 2528 X-RAY DIFFRACTION 100 3.3-3.38 0.2871 142 0.2438 2563 X-RAY DIFFRACTION 100 3.38-3.46 0.2792 119 0.2471 2591 X-RAY DIFFRACTION 100 3.46-3.55 0.293 125 0.2512 2565 X-RAY DIFFRACTION 100 3.56-3.66 0.2572 164 0.2014 2544 X-RAY DIFFRACTION 100 3.66-3.78 0.2363 133 0.1871 2553 X-RAY DIFFRACTION 100 3.78-3.91 0.2098 142 0.172 2584 X-RAY DIFFRACTION 100 3.91-4.07 0.2027 130 0.1611 2584 X-RAY DIFFRACTION 100 4.07-4.25 0.1915 165 0.1576 2534 X-RAY DIFFRACTION 100 4.25-4.48 0.1933 132 0.1504 2601 X-RAY DIFFRACTION 100 4.48-4.76 0.1684 151 0.1359 2590 X-RAY DIFFRACTION 100 4.76-5.13 0.1915 133 0.1482 2603 X-RAY DIFFRACTION 100 5.13-5.64 0.1973 149 0.1703 2619 X-RAY DIFFRACTION 100 5.64-6.46 0.2044 164 0.1848 2598 X-RAY DIFFRACTION 100 6.46-8.13 0.2067 149 0.1886 2688 X-RAY DIFFRACTION 100 8.13-49.33 0.1881 157 0.1569 2797 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 19) 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 2.3888 0.2441 -1.6141 4.4012 1.6245 4.5625 -0.1427 -0.2186 -0.0363 0.639 0.2828 0.6757 1.0859 -0.2426 -0.1986 1.0493 -0.1192 0.044 0.7413 0.1271 0.7371 31.6805 -84.5358 56.0242 2 4.5501 0.1705 1.4265 4.437 -0.0399 3.1163 0.4294 -0.1084 -0.9564 0.7076 0.2832 0.0051 2.062 0.1637 -0.7294 1.7616 0.0518 -0.1579 0.6984 0.081 0.8209 38.4027 -94.4437 52.1196 3 1.6982 -1.1082 0.0676 1.5026 0.0105 2.0188 0.0974 0.3884 0.0718 -0.1355 -0.1684 -0.6284 -0.0294 0.5175 0.09 0.6145 -0.0883 0.2062 0.7269 -0.044 0.879 89.7352 -39.2797 7.9088 4 1.2705 0.3402 0.1861 2.8256 -0.2278 1.0492 0.1526 -0.2597 -0.3061 0.2994 -0.1517 -0.3433 0.0162 0.0521 -0.0013 0.4396 -0.0822 -0.0295 0.5378 0.0129 0.4781 69.1895 -49.2448 32.5278 5 1.6064 -0.2233 0.2134 1.3788 0.2948 1.5509 0.1417 -0.2794 -0.4434 0.1671 -0.103 -0.4627 0.1258 0.0985 -0.0428 0.4034 -0.115 -0.0809 0.4619 0.01 0.6079 77.768 -51.4789 30.6443 6 1.6201 -0.1826 0.0357 1.5986 0.5886 1.7705 0.0016 0.0431 -0.1351 -0.0379 -0.035 -0.5839 -0.0695 0.38 0.0405 0.4056 -0.124 0.0749 0.55 -0.0309 0.6558 86.5187 -36.1673 21.811 7 1.7387 0.1133 1.7814 1.5586 -0.2067 3.6498 0.1304 -0.4262 -0.3339 0.535 -0.2754 -0.7705 -0.0737 -0.025 0.1545 0.6426 -0.2262 -0.1816 0.7731 0.0718 0.9195 92.1132 -34.0565 43.1849 8 3.6819 -0.9093 -0.2967 3.4286 1.4532 5.8757 0.176 -0.0534 0.2555 -0.0999 -0.1419 -0.0684 -1.1536 0.3959 -0.1304 1.0752 -0.2595 -0.3326 1.0374 0.1455 1.0339 101.4508 -22.5485 47.7161 9 1.7873 0.2492 0.0715 1.2419 -0.0525 0.9062 -0.115 0.0411 0.3448 -0.1948 0.0954 0.1602 -0.1542 -0.0669 0.0244 0.5755 -0.0536 0.0285 0.4905 -0.0508 0.5109 34.8368 -21.7688 13.3428 10 2.5506 0.2163 0.187 2.2218 -0.1221 1.6474 -0.1394 -0.5721 0.2335 0.3933 0.129 0.0771 -0.2288 -0.3126 -0.013 0.7419 -0.0674 0.0705 0.698 -0.2022 0.4465 46.0735 -21.075 39.0993 11 1.5722 0.569 0.1517 1.3536 -0.7292 0.9623 -0.0444 -0.369 0.3052 0.2464 0.0011 0.0372 -0.0882 -0.0549 0.0735 0.5682 -0.0147 0.1036 0.5338 -0.1457 0.4172 43.7193 -21.6509 31.1784 12 1.9495 -0.1008 0.2961 1.9483 -0.0098 1.6002 -0.1145 -0.1239 0.4945 -0.0579 0.0788 0.3091 -0.3892 -0.2127 0.0256 0.5747 0.0658 0.0561 0.4524 -0.0712 0.5533 28.698 -13.0643 21.431 13 0.4374 0.5261 -0.0891 0.9627 1.4629 6.8619 0.17 -0.4104 0.449 0.335 0.05 0.0521 0.3354 -0.5279 -0.2159 0.8502 0.0873 0.0765 0.9013 -0.1048 0.9609 17.9857 -13.7637 34.6298 14 4.0202 -0.4523 -2.3189 0.6333 0.3812 1.4699 0.5899 -0.5797 0.9473 -0.1992 -0.0372 0.1155 0.0204 0.6483 -0.4537 1.1911 -0.046 0.2313 1.0835 -0.3396 1.1682 21.4174 -6.2146 48.2751 15 2.3353 0.9564 -1.2583 5.4471 -0.2605 2.4074 0.1084 0.1481 0.6109 -0.0189 0.0407 1.1913 0.1157 -0.4611 -0.1539 1.2476 -0.0707 0.1783 1.058 -0.0749 1.7529 4.5179 -7.7907 44.2135 16 1.7886 -0.0817 0.0823 1.4832 0.0309 1.2386 0.2225 -0.0992 -0.2309 -0.0377 -0.0411 0.1316 0.1739 -0.1055 -0.1542 0.4658 -0.1143 -0.0302 0.4462 0.0561 0.3953 35.3206 -64.1266 22.3811 17 1.9829 -0.5061 0.3774 1.6364 -0.3436 1.2595 0.0654 -0.4838 -0.2397 0.3342 0.1425 0.2534 -0.0606 -0.2196 -0.1692 0.5406 -0.1311 0.0544 0.6341 0.1337 0.4415 32.6474 -59.5893 38.6018 18 0.8909 -0.0719 0.1062 1.4333 -0.2133 1.7544 0.1944 0.0133 -0.5236 -0.0915 -0.0298 0.3204 0.4273 -0.2978 -0.1266 0.5756 -0.202 -0.1105 0.4109 0.0585 0.6102 32.8668 -77.6491 25.3671 19 0.4889 -0.8262 -1.2102 1.8673 1.828 8.7786 -0.0113 -0.3192 -0.1966 0.2747 0.1433 0.0437 0.6525 0.6757 -0.0604 0.7411 -0.1398 -0.0644 0.5872 0.0894 0.8279 39.3082 -84.873 39.4627
精密化 TLSグループ 大きな表を表示 (4 x 19) 大きな表を隠す ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'C' and (resid 585 through 620 )2 X-RAY DIFFRACTION 2 chain 'C' and (resid 621 through 683 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 20 through 65 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 66 through 249 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 250 through 397 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 398 through 531 )7 X-RAY DIFFRACTION 7 chain 'A' and (resid 532 through 632 )8 X-RAY DIFFRACTION 8 chain 'A' and (resid 633 through 685 )9 X-RAY DIFFRACTION 9 chain 'B' and (resid 20 through 136 )10 X-RAY DIFFRACTION 10 chain 'B' and (resid 137 through 249 )11 X-RAY DIFFRACTION 11 chain 'B' and (resid 250 through 339 )12 X-RAY DIFFRACTION 12 chain 'B' and (resid 340 through 531 )13 X-RAY DIFFRACTION 13 chain 'B' and (resid 532 through 584 )14 X-RAY DIFFRACTION 14 chain 'B' and (resid 585 through 633 )15 X-RAY DIFFRACTION 15 chain 'B' and (resid 634 through 685 )16 X-RAY DIFFRACTION 16 chain 'C'