ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.9_1692精密化 | PDB_EXTRACT | 3.15 | データ抽出 | iMOSFLM | | データ削減 | PHENIX | | 位相決定 | Coot | | モデル構築 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 3.15→46.206 Å / SU ML: 0.52 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 33.79 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.326 | 709 | 10 % | Random selection |
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Rwork | 0.2755 | 6378 | - | - |
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obs | 0.2808 | 7087 | 99.96 % | - |
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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: 205.02 Å2 / Biso mean: 111.5774 Å2 / Biso min: 57.39 Å2 |
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精密化ステップ | サイクル: final / 解像度: 3.15→46.206 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1788 | 0 | 86 | 0 | 1874 |
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Biso mean | - | - | 100.68 | - | - |
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残基数 | - | - | - | - | 215 |
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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_d0.004 | 1919 | X-RAY DIFFRACTION | f_angle_d0.974 | 2600 | X-RAY DIFFRACTION | f_chiral_restr0.031 | 272 | X-RAY DIFFRACTION | f_plane_restr0.003 | 314 | X-RAY DIFFRACTION | f_dihedral_angle_d15.963 | 703 | | | | | |
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Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | 数 | Refine-ID | Rms | タイプ |
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1 | 1 | A916 | X-RAY DIFFRACTION | 11.831 | TORSIONAL1 | 2 | C916 | X-RAY DIFFRACTION | 11.831 | TORSIONAL | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 5 / % reflection obs: 100 % 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all |
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3.1501-3.3933 | 0.3619 | 137 | 0.3508 | 1226 | 1363 | 3.3933-3.7346 | 0.3793 | 136 | 0.3226 | 1238 | 1374 | 3.7346-4.2747 | 0.3455 | 139 | 0.2951 | 1253 | 1392 | 4.2747-5.3844 | 0.2823 | 143 | 0.2402 | 1270 | 1413 | 5.3844-46.2105 | 0.3259 | 154 | 0.2658 | 1391 | 1545 |
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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 | 5.8302 | -1.188 | 0.8865 | 9.3621 | -3.0957 | 5.6179 | -0.5091 | -0.2375 | -0.3596 | -0.802 | 0.1682 | -0.1914 | 0.8697 | 0.0991 | 0.592 | 0.9476 | 0.1106 | 0.1938 | 0.7147 | -0.072 | 0.8372 | -7.673 | 20.3768 | 64.9717 | 2 | 9.7717 | -0.8052 | -2.0443 | 5.5546 | -0.1749 | 8.1669 | -0.2635 | -0.1194 | -0.4532 | -0.1731 | 0.0896 | -0.2135 | -0.1511 | 0.3091 | 0.4069 | 0.8539 | 0.0424 | -0.1519 | 0.4057 | 0.0415 | 0.901 | -7.9709 | 30.002 | 72.4262 | 3 | 4.1989 | 4.765 | -3.9925 | 7.1444 | -1.6853 | 7.5632 | 0.0619 | -0.8543 | 0.317 | 0.9108 | -0.1504 | 0.218 | 0.1919 | 0.5741 | 0.0338 | 0.9433 | 0.0711 | -0.0504 | 0.55 | 0.1535 | 0.9901 | -12.0044 | 26.4725 | 73.5069 | 4 | 8.709 | 4.4784 | -5.4049 | 5.4842 | -4.6835 | 4.2502 | -0.658 | -0.4797 | -0.6106 | -0.0067 | -0.2347 | -0.8462 | 1.2985 | 0.6449 | 1.0013 | 0.9324 | 0.124 | -0.0062 | 0.4944 | -0.0085 | 0.917 | -5.8752 | 21.4104 | 67.8682 | 5 | 2.9908 | 0.4074 | 0.2375 | 2.103 | -2.7778 | 3.8629 | 0.2625 | -0.9169 | -0.7469 | -0.4748 | -0.071 | -0.5562 | 0.6773 | 0.4865 | 0.2177 | 1.6699 | -0.0413 | -0.0416 | 0.4633 | 0.0724 | 1.23 | -21.469 | -5.5162 | 81.2121 | 6 | 3.1825 | 4.5633 | 0.2989 | 8.2774 | 2.0938 | 5.8167 | -0.4544 | -0.1755 | -0.1236 | -0.3331 | -0.7355 | 0.5861 | 1.5914 | -1.2873 | -0.1205 | 1.7518 | -0.3287 | 0.1447 | 0.7688 | -0.043 | 0.9283 | -27.9107 | -5.0479 | 68.7493 | 7 | 2.0134 | 0.9101 | 0.6308 | 3.0204 | -2.1977 | 2.491 | 0.5473 | 1.3012 | -1.254 | -0.9489 | -0.1158 | -0.4037 | 2.1419 | 1.5857 | 0.4981 | 1.8936 | 0.2776 | -0.2073 | 0.2023 | -0.0462 | 1.3919 | -19.9266 | -5.6545 | 75.8136 |
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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 10 through 35 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 36 through 73 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 74 through 111 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 112 through 128 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'C' and (resid 12 through 51 )C0 | 6 | X-RAY DIFFRACTION | 6 | chain 'C' and (resid 52 through 84 )C0 | 7 | X-RAY DIFFRACTION | 7 | chain 'C' and (resid 85 through 128 )C0 | | | | | | | | | | | | | | |
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