ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | | 精密化 | XSCALE | | データスケーリング | MOLREP | | 位相決定 | PDB_EXTRACT | 3.2 | データ抽出 | Coot | | モデル構築 | XDS | | データスケーリング |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 5hgw 解像度: 1.85→39.019 Å / SU ML: 0.21 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 22.26 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2032 | 1681 | 9.86 % |
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Rwork | 0.1651 | 15376 | - |
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obs | 0.1689 | 17057 | 99.87 % |
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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 max: 106.11 Å2 / Biso mean: 40.4415 Å2 / Biso min: 19.11 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.85→39.019 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1249 | 0 | 28 | 116 | 1393 |
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Biso mean | - | - | 50.63 | 44.89 | - |
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残基数 | - | - | - | - | 161 |
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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_d0.01 | 1319 | X-RAY DIFFRACTION | f_angle_d0.997 | 1788 | X-RAY DIFFRACTION | f_chiral_restr0.069 | 194 | X-RAY DIFFRACTION | f_plane_restr0.008 | 234 | X-RAY DIFFRACTION | f_dihedral_angle_d12.245 | 790 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 12 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.85-1.9044 | 0.3067 | 130 | 0.2348 | 1241 | 1371 | 100 | 1.9044-1.9659 | 0.252 | 151 | 0.1982 | 1272 | 1423 | 100 | 1.9659-2.0361 | 0.224 | 138 | 0.1752 | 1238 | 1376 | 100 | 2.0361-2.1177 | 0.2446 | 139 | 0.1702 | 1267 | 1406 | 100 | 2.1177-2.214 | 0.2191 | 117 | 0.174 | 1282 | 1399 | 100 | 2.214-2.3307 | 0.2274 | 131 | 0.1707 | 1283 | 1414 | 100 | 2.3307-2.4767 | 0.2036 | 130 | 0.1758 | 1272 | 1402 | 100 | 2.4767-2.6679 | 0.246 | 139 | 0.1813 | 1280 | 1419 | 100 | 2.6679-2.9363 | 0.2534 | 135 | 0.1919 | 1289 | 1424 | 100 | 2.9363-3.361 | 0.2205 | 160 | 0.1855 | 1284 | 1444 | 100 | 3.361-4.2337 | 0.2002 | 139 | 0.1419 | 1312 | 1451 | 100 | 4.2337-39.0276 | 0.1456 | 172 | 0.1408 | 1356 | 1528 | 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 | 0.5497 | 0.8792 | -1.0342 | 1.6651 | -1.9247 | 2.2373 | -0.6578 | 0.2175 | -0.4685 | -0.1998 | 0.358 | 0.0363 | 1.1187 | -0.456 | 0.2451 | 0.6176 | -0.0418 | 0.1696 | 0.2688 | 0.0395 | 0.4218 | -9.1948 | 9.0419 | 10.9803 | 2 | 2.7903 | 0.6265 | -0.8056 | 3.4056 | -2.8683 | 7.3706 | 0.1547 | -0.0573 | -0.0472 | 0.3254 | 0.3541 | 0.2932 | -0.0803 | -1.1397 | -0.4214 | 0.2309 | -0.0056 | 0.0174 | 0.3372 | 0.079 | 0.2997 | -16.2615 | 18.8595 | 21.644 | 3 | 4.411 | -1.6542 | -0.7126 | 6.0814 | 2.6305 | 3.1701 | -0.3956 | -0.4875 | -0.7718 | -0.4048 | 0.0089 | -0.9027 | 1.6051 | 0.3869 | 0.3275 | 0.7205 | 0.0847 | 0.143 | 0.3924 | 0.1858 | 0.4884 | -7.6134 | 7.5375 | 23.6376 | 4 | 5.109 | 0.4683 | -0.5569 | 3.0161 | 0.5578 | 2.1206 | -0.0264 | -0.4886 | -0.44 | -0.2712 | -0.0621 | -0.7117 | 0.5406 | 0.3763 | 0.1149 | 0.3167 | 0.0433 | 0.1009 | 0.3981 | 0.1228 | 0.443 | -3.6278 | 15.0153 | 21.4535 | 5 | 9.5509 | 6.7727 | -6.133 | 4.8978 | -4.6562 | 5.0647 | 0.212 | -0.229 | 0.1409 | 0.3669 | -0.017 | 0.3811 | -0.1432 | 0.1177 | -0.2154 | 0.2112 | 0.016 | 0.0145 | 0.3065 | 0.0214 | 0.2141 | -4.9793 | 25.2903 | 25.3685 | 6 | 1.6732 | 1.2107 | 1.8241 | 3.8522 | 4.569 | 5.6401 | -0.0372 | 0.0143 | -0.2708 | -0.1027 | 0.2444 | -0.4702 | 0.274 | 0.3144 | -0.2095 | 0.3496 | 0.0206 | 0.1038 | 0.2651 | 0.0184 | 0.2815 | 5.7015 | 23.3677 | 11.6153 | 7 | 5.5662 | 5.2135 | -3.8194 | 5.0607 | -2.3565 | 6.157 | 0.6117 | -0.9678 | -0.1614 | 0.6632 | -0.6098 | 0.1371 | 0.0993 | 0.3421 | 0.0186 | 0.2719 | 0.021 | 0.0268 | 0.3926 | 0.1042 | 0.2342 | -3.6803 | 23.3383 | 29.9831 | 8 | 3.9123 | 2.4377 | -0.3609 | 3.594 | -0.4198 | 5.6844 | -0.1629 | -0.4628 | -0.4285 | 0.0678 | -0.0359 | -0.2943 | 0.0153 | 0.1604 | 0.1187 | 0.2298 | 0.0781 | 0.0433 | 0.2661 | 0.0787 | 0.2708 | 0.4505 | 23.3866 | 21.9095 | 9 | 9.5996 | -4.8927 | -7.5855 | 7.4948 | 5.5731 | 8.7275 | -0.0585 | -0.1638 | -0.18 | -0.0548 | 0.2604 | -0.2783 | -0.0604 | 0.4886 | -0.2517 | 0.3951 | -0.011 | 0.0237 | 0.333 | -0.0126 | 0.229 | 4.9756 | 19.9485 | 3.6502 |
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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 0 through 10 )A0 - 10 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 11 through 25 )A11 - 25 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 26 through 42 )A26 - 42 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 43 through 77 )A43 - 77 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 78 through 87 )A78 - 87 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 88 through 112 )A88 - 112 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 113 through 125 )A113 - 125 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 126 through 147 )A126 - 147 | 9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 148 through 169 )A148 - 169 | | | | | | | | | | | | | | | | | | |
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