ソフトウェア | 名称 | バージョン | 分類 |
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XDS | | データ削減 | Aimless | 0.5.21データスケーリング | PHASER | | 位相決定 | PHENIX | 1.9_1692精密化 | PDB_EXTRACT | 3.25 | データ抽出 | Coot | | モデル構築 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 6WB4 解像度: 3.102→28.33 Å / SU ML: 0.4 / 交差検証法: THROUGHOUT / σ(F): 1.36 / 位相誤差: 27.72
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2491 | 688 | 5.47 % |
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Rwork | 0.163 | - | - |
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obs | 0.1679 | 12583 | 99.75 % |
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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: 282.14 Å2 / Biso mean: 61.6553 Å2 / Biso min: 15.04 Å2 |
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精密化ステップ | サイクル: final / 解像度: 3.102→28.33 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4556 | 0 | 152 | 0 | 4708 |
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Biso mean | - | - | 73.97 | - | - |
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残基数 | - | - | - | - | 605 |
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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_d0.007 | 4830 | X-RAY DIFFRACTION | f_angle_d1.006 | 6593 | X-RAY DIFFRACTION | f_chiral_restr0.038 | 764 | X-RAY DIFFRACTION | f_plane_restr0.005 | 839 | X-RAY DIFFRACTION | f_dihedral_angle_d15.379 | 1717 | | | | | |
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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 | A2564 | X-RAY DIFFRACTION | 13.768 | TORSIONAL1 | 2 | B2564 | X-RAY DIFFRACTION | 13.768 | TORSIONAL | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | % reflection obs (%) |
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3.1023-3.3415 | 0.3354 | 132 | 0.2278 | 2349 | 99 | 3.3415-3.6771 | 0.2963 | 139 | 0.1855 | 2375 | 100 | 3.6771-4.2077 | 0.2513 | 136 | 0.1569 | 2382 | 100 | 4.2077-5.2956 | 0.2159 | 143 | 0.1394 | 2381 | 100 | 5.2956-28.33 | 0.2251 | 138 | 0.1556 | 2408 | 100 |
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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 | 0.0213 | -0.0447 | -0.009 | 0.0165 | 0.0204 | 0.0068 | 0.1287 | -0.0649 | -0.0463 | 0.0896 | 0.0221 | -0.0155 | -0.0011 | 0.1354 | -0 | 0.3591 | -0.0786 | 0.0182 | 0.3718 | -0.0681 | 0.3026 | 18.6125 | 37.1724 | 16.9378 | 2 | -0.0042 | -0.015 | 0.0149 | 0.2045 | -0.056 | 0.1497 | 0.1106 | -0.132 | 0.056 | 0.2564 | -0.1306 | 0.3121 | 0.0809 | -0.2229 | -0.0279 | 0.146 | 0.0738 | -0.113 | 0.2483 | 0.1593 | 0.1469 | 14.5614 | 29.3867 | 14.9304 | 3 | 0.1468 | 0.0192 | 0.1138 | 0.1076 | -0.0658 | 0.127 | -0.0294 | 0.1785 | -0.2769 | -0.1271 | 0.1651 | -0.3762 | -0.1887 | 0.0732 | 0.0802 | 0.0696 | 0.1721 | -0.2228 | 0.1328 | 0.0308 | 0.3051 | 24.9331 | 31.0797 | 2.5118 | 4 | 0.0444 | 0.0809 | 0.009 | 0.1566 | -0.0273 | 0.1138 | 0.1634 | 0.0773 | -0.0056 | -0.0126 | -0.0728 | -0.0162 | -0.283 | -0.1755 | 0 | 0.2816 | 0.0651 | 0.0011 | 0.3467 | -0.0152 | 0.267 | 15.1057 | 45.4815 | -0.4838 | 5 | 0.002 | -0.0391 | -0.016 | 0.0385 | -0.0467 | 0.002 | -0.0333 | 0.0445 | -0.0599 | -0.1142 | 0.0582 | 0.0767 | 0.0096 | 0.0799 | -0 | 0.4336 | -0.0627 | -0.0258 | 0.548 | 0.0756 | 0.3702 | 21.5263 | 31.8216 | 34.8851 | 6 | 0.1534 | -0.124 | -0.1323 | 0.2212 | -0.0607 | 0.3119 | -0.0552 | 0.0208 | 0.1119 | -0.16 | 0.2627 | 0.3649 | 0.0713 | -0.1966 | 0.2328 | 0.2322 | -0.0081 | -0.0581 | 0.3612 | 0.1346 | 0.2913 | 16.0985 | 35.4038 | 46.8988 | 7 | 0.0033 | 0.0116 | 0.0432 | 0.09 | -0.0529 | 0.0671 | 0.1426 | -0.0604 | -0.0616 | -0.1692 | -0.0882 | -0.0731 | -0.2205 | 0.1583 | 0 | 0.3257 | -0.0219 | 0.0991 | 0.3086 | 0.0306 | 0.3261 | 32.7244 | 41.0253 | 56.3256 | 8 | 0.024 | 0.0216 | -0.0113 | 0.0207 | 0.0164 | 0.0177 | 0.2354 | -0.1104 | -0.1275 | -0.194 | -0.0215 | -0.1436 | 0.2853 | 0.2307 | 0.0002 | 0.4187 | 0.1048 | -0.0099 | 0.3409 | 0.0325 | 0.2882 | 32.8366 | 26.9988 | 52.6246 |
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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 1 through 30 )A1 - 30 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 31 through 101 )A31 - 101 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 102 through 190 )A102 - 190 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 191 through 299 )A191 - 299 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid -6 through 42 ) | B-6 - 42 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 43 through 190 )B43 - 190 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 191 through 244 )B191 - 244 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 245 through 299 )B245 - 299 | | | | | | | | | | | | | | | |
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