ソフトウェア | 名称 | バージョン | 分類 |
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XSCALE | | データスケーリング | PHENIX | dev_2313精密化 | PDB_EXTRACT | 3.2 | データ抽出 | Coot | | モデル構築 | XDS | | データ削減 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 5IDX 解像度: 1.85→50 Å / SU ML: 0.16 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 16.5
| Rfactor | 反射数 | %反射 |
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Rfree | 0.174 | 1956 | 3.35 % |
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Rwork | 0.1447 | - | - |
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obs | 0.1457 | 58306 | 99.97 % |
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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 |
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原子変位パラメータ | Biso max: 85.48 Å2 / Biso mean: 28.0195 Å2 / Biso min: 11.95 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.85→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3780 | 0 | 125 | 565 | 4470 |
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Biso mean | - | - | 27.37 | 38.48 | - |
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残基数 | - | - | - | - | 526 |
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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_d0.019 | 4059 | X-RAY DIFFRACTION | f_angle_d1.572 | 5559 | X-RAY DIFFRACTION | f_chiral_restr0.118 | 652 | X-RAY DIFFRACTION | f_plane_restr0.012 | 772 | X-RAY DIFFRACTION | f_dihedral_angle_d13.368 | 2462 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 14 / % reflection obs: 100 % 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all |
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1.85-1.8962 | 0.242 | 142 | 0.1861 | 3951 | 4093 | 1.8962-1.9475 | 0.2197 | 147 | 0.1609 | 3967 | 4114 | 1.9475-2.0048 | 0.2284 | 139 | 0.1568 | 3949 | 4088 | 2.0048-2.0695 | 0.1553 | 152 | 0.1462 | 3968 | 4120 | 2.0695-2.1435 | 0.1768 | 126 | 0.1532 | 3984 | 4110 | 2.1435-2.2293 | 0.2048 | 155 | 0.1399 | 3963 | 4118 | 2.2293-2.3308 | 0.1754 | 106 | 0.1349 | 4022 | 4128 | 2.3308-2.4536 | 0.1673 | 136 | 0.1392 | 3991 | 4127 | 2.4536-2.6074 | 0.184 | 152 | 0.1437 | 4003 | 4155 | 2.6074-2.8086 | 0.1919 | 153 | 0.1515 | 3998 | 4151 | 2.8086-3.0912 | 0.1718 | 146 | 0.1498 | 4037 | 4183 | 3.0912-3.5384 | 0.1715 | 109 | 0.145 | 4116 | 4225 | 3.5384-4.4574 | 0.1557 | 172 | 0.1266 | 4075 | 4247 | 4.4574-45.1635 | 0.1488 | 121 | 0.1489 | 4326 | 4447 |
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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 | 2.9562 | 0.3317 | 0.1646 | 2.2913 | 0.6572 | 2.1731 | -0.0505 | -0.2915 | -0.2098 | 0.1338 | -0.1057 | -0.2832 | 0.12 | 0.1718 | 0.1366 | 0.126 | 0.0023 | 0.0045 | 0.169 | 0.0805 | 0.1869 | 19.7515 | 8.2198 | 26.573 | 2 | 2.6744 | -1.3805 | -1.1029 | 2.3598 | 0.952 | 1.7604 | -0.0448 | 0.0749 | 0.2799 | 0.0065 | 0.0565 | -0.3335 | 0.015 | 0.0551 | -0.0169 | 0.141 | -0.0195 | -0.0121 | 0.1795 | 0.0509 | 0.2155 | 13.8472 | 18.6476 | 19.5692 | 3 | 1.6958 | -1.3291 | -0.9379 | 5.2325 | 2.7211 | 2.8409 | -0.024 | -0.0603 | 0.1957 | 0.0451 | -0.0165 | -0.0714 | -0.0994 | 0.0302 | 0.018 | 0.0682 | -0.0112 | -0.0262 | 0.1709 | 0.0232 | 0.1303 | 3.2795 | 22.329 | 23.2195 | 4 | 1.2402 | -0.4716 | -0.4838 | 4.5371 | 2.0506 | 2.79 | 0.0025 | 0.246 | -0.0194 | -0.3647 | -0.0783 | 0.0604 | -0.0493 | -0.193 | 0.0876 | 0.1277 | -0.0238 | 0.0237 | 0.2079 | 0.009 | 0.1433 | -1.7276 | 13.0334 | 17.2099 | 5 | 1.3899 | -1.679 | -1.1764 | 3.1541 | 2.2769 | 2.1596 | 0.2473 | -0.9652 | 0.9761 | 0.8448 | -0.0259 | -0.6297 | -0.5669 | 0.5183 | -0.2154 | 0.5411 | -0.1416 | -0.0637 | 0.5831 | -0.1383 | 0.4235 | 9.2924 | 18.7349 | 46.2016 | 6 | 4.9872 | 2.2661 | 2.3543 | 2.3384 | 1.8424 | 7.3197 | 0.1257 | -1.2448 | 0.9368 | 0.3904 | -0.2275 | 0.3522 | -0.6035 | 0.2281 | 0.1083 | 0.379 | -0.0727 | 0.0456 | 0.3436 | -0.0781 | 0.3078 | 1.6256 | 12.8591 | 47.4477 | 7 | 0.1694 | -0.0435 | 0.3541 | 0.649 | 0.1645 | 1.6737 | -0.0522 | 0.0305 | -0.0907 | 0.0395 | 0.0015 | 0.0475 | 0.0858 | -0.1185 | 0.0553 | 0.1872 | -0.0369 | 0.0349 | 0.2069 | 0.0277 | 0.2041 | -1.302 | 5.8171 | 28.2095 | 8 | 2.1027 | -0.365 | -0.0357 | 3.6433 | 0.567 | 2.2979 | 0.0258 | 0.2315 | 0.335 | -0.2208 | -0.0178 | 0.0324 | -0.1119 | 0.0532 | -0.0198 | 0.1255 | 0.0059 | -0.0022 | 0.1319 | 0.0623 | 0.2009 | -21.7678 | 45.1633 | 16.8602 | 9 | 5.8895 | -0.5948 | 4.712 | 3.4995 | 0.786 | 4.29 | -0.2643 | 0.0869 | 0.5696 | 0.0064 | 0.0657 | 0.2003 | -0.4747 | -0.2737 | 0.2225 | 0.2188 | 0.0119 | 0.0123 | 0.1528 | 0.0593 | 0.293 | -26.73 | 50.7766 | 16.8467 | 10 | 2.9235 | -1.3058 | -1.0694 | 2.0152 | -0.0565 | 1.1509 | 0.1756 | 0.1453 | 0.4922 | -0.0815 | -0.121 | -0.272 | -0.1997 | 0.1805 | -0.0702 | 0.1556 | -0.0136 | -0.0042 | 0.1982 | 0.051 | 0.2109 | -10.4081 | 42.9027 | 19.8632 | 11 | 5.2307 | -5.3201 | -5.3148 | 7.8055 | 5.1595 | 6.0885 | 0.3104 | 0.1405 | 0.1987 | -0.595 | -0.1766 | -0.2067 | -0.3929 | 0.1972 | -0.2157 | 0.158 | -0.0066 | -0.0077 | 0.2283 | 0.0638 | 0.1893 | -1.494 | 31.6189 | 16.1368 | 12 | 3.1398 | 0.6696 | -0.3037 | 3.7486 | 2.3007 | 5.6511 | 0.1376 | -0.2043 | 0.35 | 0.2044 | 0.0253 | -0.1279 | -0.1747 | 0.1492 | -0.14 | 0.1523 | 0.0111 | 0.0165 | 0.1271 | -0.0189 | 0.184 | -15.6356 | 40.4017 | 32.8693 | 13 | 4.6913 | 0.3422 | -0.3514 | 5.08 | -0.6452 | 1.5222 | -0.2774 | 0.5378 | -0.3829 | -0.253 | 0.0722 | 0.1257 | 0.5035 | 0.0828 | 0.2257 | 0.2101 | -0.0232 | 0.0274 | 0.2551 | -0.024 | 0.1267 | -10.2871 | 22.052 | 14.9081 | 14 | 2.574 | -0.5833 | -0.2475 | 2.3164 | 1.7426 | 2.1858 | 0.007 | -0.1972 | 0.1147 | 0.1904 | 0.007 | -0.0415 | 0.1316 | 0.1285 | -0.0131 | 0.1555 | -0.0204 | 0.0077 | 0.1537 | 0.0191 | 0.1498 | -12.5701 | 30.6963 | 31.3062 | 15 | 3.8201 | -0.5081 | 1.4365 | 3.2993 | 0.7282 | 1.0716 | -0.2167 | 0.9909 | 0.0179 | -0.9005 | 0.1171 | -0.9977 | 0.2724 | -0.1 | -0.0172 | 0.3696 | -0.0204 | 0.1459 | 0.3736 | 0.0203 | 0.2777 | -19.836 | 27.7153 | 1.4131 | 16 | 0.5599 | 0.2308 | -0.8094 | 0.1216 | -0.0503 | 7.3348 | -0.2251 | 0.59 | -0.1225 | -1.0655 | 0.0969 | -0.5237 | 0.4433 | -0.1489 | 0.1197 | 0.4554 | -0.0551 | 0.1115 | 0.3862 | -0.0408 | 0.2328 | -25.9805 | 20.7049 | 4.2054 | 17 | 0.8745 | 0.0625 | 0.3402 | 0.3852 | 0.8445 | 3.2567 | 0.0129 | -0.0193 | -0.0433 | 0.1481 | 0.0021 | 0.0363 | 0.1572 | -0.0596 | -0.0129 | 0.1493 | -0.0158 | 0.0209 | 0.1536 | 0.026 | 0.1731 | -23.828 | 27.0674 | 25.4807 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 8 through 63 )A8 - 63 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 64 through 95 )A64 - 95 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 96 through 155 )A96 - 155 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 156 through 182 )A156 - 182 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 183 through 207 )A183 - 207 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 208 through 224 )A208 - 224 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 225 through 259 )A225 - 267 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 6 through 48 )B6 - 48 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 49 through 62 )B49 - 62 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 63 through 95 )B63 - 95 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 96 through 121 )B96 - 121 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 122 through 138 )B122 - 138 | 13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 139 through 155 )B | | | | | | | | | | | | | | | | | | | | | | | | | |
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