ソフトウェア | 名称 | バージョン | 分類 | NB |
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XSCALE | | データスケーリング | | PHENIX | 1.8.2_1309精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | XDS | | データ削減 | | PHASER | | 位相決定 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 2B69 解像度: 2.64→36.37 Å / Occupancy max: 1 / Occupancy min: 0.19 / SU ML: 0.33 / σ(F): 1.35 / 位相誤差: 24.85 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.245 | 3330 | 5.06 % |
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Rwork | 0.198 | - | - |
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obs | 0.2 | 65842 | 98.4 % |
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all | - | 66963 | - |
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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 |
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原子変位パラメータ | Biso mean: 79.02 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.375 Å | 0.35 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.64→36.37 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 12727 | 0 | 633 | 74 | 13434 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.011 | 13624 | X-RAY DIFFRACTION | f_angle_d1.481 | 18515 | X-RAY DIFFRACTION | f_dihedral_angle_d19.141 | 5084 | X-RAY DIFFRACTION | f_chiral_restr0.078 | 2089 | X-RAY DIFFRACTION | f_plane_restr0.009 | 2279 | | | | | |
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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 (%) |
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2.64-2.6781 | 0.3751 | 125 | 0.3183 | 1981 | X-RAY DIFFRACTION | 77 | 2.6781-2.7181 | 0.4169 | 114 | 0.2817 | 2593 | X-RAY DIFFRACTION | 98 | 2.7181-2.7605 | 0.2739 | 135 | 0.2475 | 2589 | X-RAY DIFFRACTION | 100 | 2.7605-2.8058 | 0.3118 | 113 | 0.2418 | 2620 | X-RAY DIFFRACTION | 98 | 2.8058-2.8541 | 0.2867 | 154 | 0.2296 | 2570 | X-RAY DIFFRACTION | 100 | 2.8541-2.906 | 0.2523 | 163 | 0.2164 | 2548 | X-RAY DIFFRACTION | 98 | 2.906-2.9619 | 0.2953 | 150 | 0.2252 | 2613 | X-RAY DIFFRACTION | 100 | 2.9619-3.0223 | 0.3146 | 129 | 0.218 | 2578 | X-RAY DIFFRACTION | 99 | 3.0223-3.088 | 0.2657 | 137 | 0.2305 | 2597 | X-RAY DIFFRACTION | 99 | 3.088-3.1598 | 0.3007 | 162 | 0.2277 | 2581 | X-RAY DIFFRACTION | 99 | 3.1598-3.2388 | 0.2821 | 117 | 0.2216 | 2616 | X-RAY DIFFRACTION | 99 | 3.2388-3.3263 | 0.2611 | 139 | 0.2022 | 2619 | X-RAY DIFFRACTION | 100 | 3.3263-3.4241 | 0.2408 | 138 | 0.2045 | 2620 | X-RAY DIFFRACTION | 99 | 3.4241-3.5345 | 0.2404 | 137 | 0.2063 | 2624 | X-RAY DIFFRACTION | 99 | 3.5345-3.6607 | 0.2706 | 150 | 0.215 | 2611 | X-RAY DIFFRACTION | 99 | 3.6607-3.8071 | 0.2257 | 119 | 0.2085 | 2640 | X-RAY DIFFRACTION | 99 | 3.8071-3.9802 | 0.2723 | 151 | 0.1925 | 2642 | X-RAY DIFFRACTION | 100 | 3.9802-4.1898 | 0.226 | 125 | 0.1852 | 2648 | X-RAY DIFFRACTION | 100 | 4.1898-4.4518 | 0.1766 | 141 | 0.1645 | 2637 | X-RAY DIFFRACTION | 100 | 4.4518-4.7949 | 0.1969 | 135 | 0.1595 | 2668 | X-RAY DIFFRACTION | 100 | 4.7949-5.2761 | 0.2263 | 150 | 0.1722 | 2660 | X-RAY DIFFRACTION | 100 | 5.2761-6.0365 | 0.2605 | 139 | 0.1806 | 2685 | X-RAY DIFFRACTION | 100 | 6.0365-7.594 | 0.2397 | 148 | 0.1911 | 2749 | X-RAY DIFFRACTION | 100 | 7.594-36.3722 | 0.2225 | 159 | 0.1959 | 2823 | X-RAY DIFFRACTION | 99 |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION 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) |
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1 | 2.8761 | -0.6098 | -0.5578 | 3.5357 | 0.1418 | 3.0119 | 0.208 | 0.8226 | 0.1408 | -1.0202 | -0.0968 | -0.2332 | -0.2051 | -0.2255 | -0.0004 | 0.7597 | 0.1849 | 0.0261 | 0.8985 | 0.2153 | 0.5153 | 54.6516 | 16.4549 | 13.8319 | 2 | 1.3877 | -0.8691 | 0.5839 | 2.5554 | 0.3288 | 4.6111 | 0.1028 | 0.8884 | 0.5939 | -0.4779 | -0.1 | -0.1734 | -0.1893 | 0.603 | 0.0361 | 0.3924 | 0.066 | 0.0353 | 0.6114 | 0.1904 | 0.4391 | 55.8566 | 13.0742 | 28.0005 | 3 | 1.4292 | -1.4446 | -0.5012 | 2.9057 | 0.7687 | 4.0417 | 0.1494 | 0.4761 | 0.1348 | -0.3294 | -0.0415 | -0.4872 | 0.2991 | 0.2913 | 0.0061 | 0.5139 | 0.1098 | 0.0101 | 0.6861 | 0.0794 | 0.4362 | 60.0428 | 4.7275 | 24.6903 | 4 | 2.47 | -0.7147 | -0.834 | 3.6917 | 0.1053 | 2.3558 | 0.0843 | 0.4947 | 0.227 | -0.6692 | -0.0737 | -1.3437 | 0.2046 | 0.7568 | 0.0237 | 0.8286 | 0.2352 | 0.2103 | 1.0752 | 0.1077 | 0.8555 | 76.065 | 5.4995 | 13.9191 | 5 | 2.8799 | -0.942 | 0.5874 | 3.119 | -0.2014 | 2.7504 | 0.04 | -0.3892 | 0.2756 | 0.2257 | 0.0611 | 0.1096 | -0.2955 | -0.161 | 0.0023 | 0.2802 | 0.0101 | 0.0338 | 0.5112 | 0.0248 | 0.4828 | 49.1175 | 13.0883 | 60.2793 | 6 | 2.2972 | -1.4694 | 0.3654 | 1.648 | 0.7169 | 3.6686 | 0.2885 | 0.1631 | 0.154 | -0.0956 | -0.1934 | -0.2296 | 0.0545 | 0.3268 | 0.0036 | 0.2878 | 0.0126 | 0.0458 | 0.5354 | 0.1017 | 0.4613 | 57.9047 | 10.7723 | 46.1585 | 7 | 2.5576 | -0.5637 | -0.2886 | 1.0685 | -1.4999 | 1.8579 | 0.0011 | 0.0961 | -0.3261 | -0.2277 | 0.1814 | 0.0024 | 0.3093 | 0.2121 | -0.0152 | 0.3041 | 0.0207 | -0.0629 | 0.4825 | 0.0551 | 0.4952 | 59.2836 | -4.562 | 57.4879 | 8 | 2.5692 | 0.7011 | 0.2346 | 3.4081 | -0.8441 | 2.1554 | -0.0087 | -0.1605 | -0.4797 | -0.1847 | 0.0858 | -0.0666 | 0.4736 | 0.184 | -0.0089 | 0.3719 | 0.0424 | -0.0483 | 0.4223 | 0.064 | 0.5472 | 58.1634 | -11.2699 | 63.2043 | 9 | 3.1923 | -0.4741 | -0.4665 | 3.5551 | -0.8312 | 1.9605 | 0.096 | 0.1848 | -0.7052 | -0.3654 | -0.2125 | -0.006 | 0.2213 | -0.0349 | -0.0313 | 0.2485 | 0.0367 | 0.0164 | 0.5703 | 0.0011 | 0.566 | 28.2172 | 3.6799 | 48.7932 | 10 | 2.1416 | 0.5872 | -0.1272 | 3.8082 | 1.6386 | 1.48 | 0.1529 | 0.1227 | -0.2149 | 0.1559 | 0.0411 | -0.0538 | 0.1885 | -0.0433 | -0.1234 | 0.2622 | 0.0763 | -0.0072 | 0.5522 | 0.0732 | 0.4356 | 24.911 | 17.6953 | 50.4713 | 11 | 2.3414 | 0.4479 | -0.9478 | 2.9822 | -1.0507 | 0.9654 | 0.1815 | 0.0252 | 0.0188 | 0.1549 | -0.1572 | 0.3547 | -0.2656 | -0.3014 | -0.0073 | 0.2427 | -0.0018 | -0.0355 | 0.601 | 0.0001 | 0.5618 | 16.4064 | 14.5099 | 54.7569 | 12 | 1.1396 | -0.5419 | -0.221 | 1.3623 | -0.5691 | 2.6365 | 0.0017 | -0.4516 | -0.2376 | 0.3215 | -0.0812 | 0.2753 | 0.0086 | -0.4371 | -0.0254 | 0.3378 | -0.1346 | 0.0377 | 0.7684 | 0.0613 | 0.6842 | 16.3666 | 2.8385 | 70.2709 | 13 | 2.4568 | -0.8864 | -0.4642 | 3.4651 | -0.2553 | 3.343 | 0.3669 | 0.3085 | 0.5927 | -0.561 | -0.2732 | -0.2935 | -1.0708 | -0.1628 | 0.0164 | 0.6639 | 0.1007 | 0.1149 | 0.4654 | 0.1317 | 0.5042 | 26.0621 | 50.6086 | 46.3392 | 14 | 1.7599 | 1.3538 | -0.6845 | 3.9984 | 0.2603 | 2.8625 | -0.0821 | 0.4296 | 0.3837 | -0.5705 | -0.0852 | 0.4482 | -0.4491 | -0.3782 | 0.0444 | 0.32 | 0.1427 | -0.0091 | 0.4111 | 0.1137 | 0.4203 | 23.4723 | 36.6431 | 49.2423 | 15 | 2.6434 | -0.4447 | -0.7907 | 3.2307 | 0.0119 | 2.7227 | -0.13 | -0.0725 | -0.2144 | -0.071 | -0.0256 | 0.1982 | 0.0704 | -0.4239 | -0.0251 | 0.2978 | 0.0749 | -0.0144 | 0.4457 | 0.0392 | 0.361 | 22.7819 | 35.2356 | 59.7737 | 16 | 0.8996 | -1.166 | -0.3859 | 2.7443 | -0.4665 | 2.3318 | 0.4104 | 0.4196 | 0.0481 | -0.4888 | -0.3108 | 0.4729 | -0.365 | -0.6093 | -0.1149 | 0.5369 | 0.2194 | -0.0202 | 0.6121 | -0.0149 | 0.4902 | 12.981 | 45.3402 | 53.7952 | 17 | 1.7538 | -1.2113 | -0.9691 | 0.8366 | -0.1624 | 2.8265 | 0.1776 | -0.0733 | 0.0171 | -0.3011 | -0.0099 | 0.3241 | -0.6238 | -1.1086 | -0.0323 | 0.6164 | 0.2322 | 0.0219 | 0.7299 | 0.0343 | 0.6035 | 5.3851 | 48.2091 | 55.7982 | 18 | 2.2576 | 0.4539 | -0.7096 | 3.9026 | -0.7805 | 2.1607 | 0.2064 | 0.4009 | 0.4244 | -0.1748 | -0.2138 | 0.6783 | -0.6035 | -1.0096 | -0.0012 | 0.8177 | 0.5512 | 0.0031 | 1.3768 | 0.0408 | 0.8131 | -9.1974 | 52.1814 | 52.1025 | 19 | 2.9297 | -0.2612 | 1.5253 | 0.5273 | 0.2753 | 2.5213 | 0.0171 | 0.1353 | 0.3654 | -0.2227 | -0.1258 | 0.1164 | -0.7896 | -0.709 | -0.0001 | 0.7771 | 0.4075 | 0.0485 | 0.8865 | 0.0428 | 0.6485 | 6.6818 | 53.7294 | 55.1394 | 20 | 3.8517 | -1.6486 | 0.1853 | 2.0782 | 0.0009 | 3.6829 | 0.0694 | 0.5373 | 0.076 | -0.2307 | -0.1269 | 0.1112 | -0.4466 | -0.4082 | 0.0059 | 0.7786 | 0.2011 | 0.0321 | 0.6996 | 0.1527 | 0.4829 | 24.647 | 43.076 | 19.8506 | 21 | 2.1874 | -0.5779 | 0.3683 | 2.6263 | -0.6296 | 1.474 | -0.001 | 0.3667 | 0.6507 | -0.2234 | -0.043 | 0.0455 | -0.8426 | -0.282 | -0.0235 | 1.2232 | 0.3641 | 0.0376 | 1.0305 | 0.3549 | 0.8606 | 18.1906 | 62.8374 | 13.6541 | 22 | 2.3129 | 0.1513 | 0.2784 | 1.9133 | -0.2956 | 1.5939 | 0.0146 | 0.0905 | 0.256 | 0.2111 | 0.0257 | -0.858 | -0.1525 | 0.8214 | -0.0181 | 0.7508 | 0.0423 | 0.0088 | 0.9354 | 0.2459 | 0.9074 | 64.7307 | 37.5554 | 24.1296 | 23 | 3.9662 | -0.0106 | 0.5936 | 2.4581 | -0.8111 | 1.9549 | 0.065 | 0.2315 | 0.127 | -0.1574 | -0.1254 | -0.8506 | -0.0869 | 0.6258 | -0.1035 | 0.8315 | 0.1216 | 0.026 | 0.6527 | 0.2279 | 0.7784 | 50.704 | 41.0467 | 21.8764 | 24 | 1.7982 | -0.1781 | -0.3599 | 1.5683 | -0.6749 | 1.1305 | 0.0366 | 0.3789 | 0.5069 | -0.2893 | 0.0213 | -0.3808 | -1.0264 | 0.0137 | -0.0527 | 1.1179 | -0.0014 | 0.0413 | 0.7155 | 0.1887 | 0.9048 | 54.4163 | 49.1421 | 17.1338 | 25 | 0.6951 | -0.2666 | -0.17 | 1.4356 | -0.8712 | 0.4419 | -0.2038 | 0.3907 | 0.3975 | -0.4316 | -0.3391 | -0.1244 | -0.2959 | 0.5389 | 0.0329 | 0.9838 | -0.1017 | 0.1078 | 0.9878 | 0.3513 | 1.2934 | 64.3136 | 49.1704 | 5.7999 | 26 | 1.9708 | -0.0052 | -0.5126 | 1.3013 | -0.2296 | 1.8158 | 0.1879 | 0.6463 | 0.7898 | -0.776 | -0.3603 | -0.6055 | -0.3539 | 0.323 | 0.0249 | 1.3481 | -0.0429 | 0.3459 | 1.1953 | 0.4153 | 1.3551 | 69.5044 | 47.3691 | 0.9349 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | CHAIN A AND (RESID 88 : 154 )2 | X-RAY DIFFRACTION | 2 | CHAIN A AND (RESID 155 : 192 )3 | X-RAY DIFFRACTION | 3 | CHAIN A AND (RESID 193 : 272 )4 | X-RAY DIFFRACTION | 4 | CHAIN A AND (RESID 273 : 399 )5 | X-RAY DIFFRACTION | 5 | CHAIN B AND (RESID 88 : 154 )6 | X-RAY DIFFRACTION | 6 | CHAIN B AND (RESID 155 : 249 )7 | X-RAY DIFFRACTION | 7 | CHAIN B AND (RESID 250 : 327 )8 | X-RAY DIFFRACTION | 8 | CHAIN B AND (RESID 328 : 399 )9 | X-RAY DIFFRACTION | 9 | CHAIN C AND (RESID 88 : 154 )10 | X-RAY DIFFRACTION | 10 | CHAIN C AND (RESID 155 : 193 )11 | X-RAY DIFFRACTION | 11 | CHAIN C AND (RESID 194 : 272 )12 | X-RAY DIFFRACTION | 12 | CHAIN C AND (RESID 273 : 399 )13 | X-RAY DIFFRACTION | 13 | CHAIN D AND (RESID 88 : 154 )14 | X-RAY DIFFRACTION | 14 | CHAIN D AND (RESID 155 : 193 )15 | X-RAY DIFFRACTION | 15 | CHAIN D AND (RESID 194 : 249 )16 | X-RAY DIFFRACTION | 16 | CHAIN D AND (RESID 250 : 272 )17 | X-RAY DIFFRACTION | 17 | CHAIN D AND (RESID 273 : 327 )18 | X-RAY DIFFRACTION | 18 | CHAIN D AND ( | | | | | | | | | | | | | | | | | |
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