ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.13_2998: ???)精密化 | XDS | VERSION Nov 11, 2017データ削減 | XSCALE | VERSION Nov 11, 2017データスケーリング | 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: 3ONU 解像度: 2.295→43.804 Å / SU ML: 0.23 / 交差検証法: FREE R-VALUE / σ(F): 1.38 / 位相誤差: 19.42
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2137 | 1022 | 5.01 % |
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Rwork | 0.175 | - | - |
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obs | 0.177 | 20419 | 99.86 % |
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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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精密化ステップ | サイクル: LAST / 解像度: 2.295→43.804 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2328 | 0 | 48 | 98 | 2474 |
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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_d0.003 | 2447 | X-RAY DIFFRACTION | f_angle_d0.588 | 3348 | X-RAY DIFFRACTION | f_dihedral_angle_d10.803 | 1425 | X-RAY DIFFRACTION | f_chiral_restr0.048 | 367 | X-RAY DIFFRACTION | f_plane_restr0.005 | 442 | | | | | |
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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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2.2953-2.4164 | 0.2522 | 141 | 0.1957 | 2677 | X-RAY DIFFRACTION | 99 | 2.4164-2.5677 | 0.2808 | 143 | 0.1922 | 2711 | X-RAY DIFFRACTION | 100 | 2.5677-2.766 | 0.227 | 142 | 0.1939 | 2704 | X-RAY DIFFRACTION | 100 | 2.766-3.0442 | 0.2386 | 144 | 0.1979 | 2734 | X-RAY DIFFRACTION | 100 | 3.0442-3.4846 | 0.2435 | 146 | 0.1881 | 2757 | X-RAY DIFFRACTION | 100 | 3.4846-4.3896 | 0.201 | 147 | 0.1603 | 2811 | X-RAY DIFFRACTION | 100 | 4.3896-43.8122 | 0.1758 | 159 | 0.1582 | 3003 | X-RAY DIFFRACTION | 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 | 0.7847 | 0.3807 | -0.3417 | 0.8993 | -0.5536 | 0.9579 | 0.0531 | -0.0248 | -0.0213 | 0.1122 | -0.079 | -0.0123 | -0.1383 | -0.1451 | 0.0421 | 0.345 | 0.0269 | 0.0301 | 0.2425 | -0.0148 | 0.292 | 37.0944 | -19.3636 | -9.598 | 2 | 1.0864 | 0.3501 | -0.7898 | 0.3873 | -0.212 | 0.6463 | -0.178 | 0.4263 | 0.4683 | 0.142 | 0.2332 | -0.0228 | -0.3197 | -0.1032 | 0.0614 | 0.4342 | 0.0547 | -0.0364 | 0.2403 | 0.0343 | 0.3884 | 41.543 | -1.5214 | -17.6603 | 3 | 0.4594 | 0.1607 | 0.4244 | 1.1889 | -0.6241 | 1.1391 | 0.0632 | -0.0642 | 0.093 | 0.2962 | -0.111 | -0.0013 | -0.4222 | 0.0783 | 0.0144 | 0.3693 | 0.0096 | 0.0144 | 0.2215 | -0.0096 | 0.297 | 46.9248 | -8.8921 | -11.8775 | 4 | 1.4788 | 1.0261 | -0.3288 | 2.3621 | -1.1652 | 3.3269 | 0.0645 | -0.0578 | -0.1192 | 0.1493 | -0.0437 | 0.0689 | 0 | -0.2887 | -0.074 | 0.271 | 0.0025 | 0.0393 | 0.2697 | 0.0089 | 0.2962 | 30.8795 | -31.0527 | -2.0422 |
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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 225 through 293 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 294 through 326 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 327 through 448 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 449 through 531 ) | | | |
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