ソフトウェア | 名称 | バージョン | 分類 | NB |
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MOSFLM | | データ削減 | | SCALA | 0.1.29データスケーリング | | PHASER | 2.5.2位相決定 | | PHENIX | 1.8.2_1309精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | HKL-3000 | | データ収集 | | | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 1LCK 解像度: 2.1→28.445 Å / Occupancy max: 1 / Occupancy min: 0.5 / SU ML: 0.24 / σ(F): 1.35 / 位相誤差: 26.49 / 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 | 0.225 | 428 | 5.02 % | Random |
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Rwork | 0.1817 | - | - | - |
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obs | 0.1839 | 8528 | 97.03 % | - |
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all | - | 8528 | - | - |
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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: 102.25 Å2 / Biso mean: 41.9821 Å2 / Biso min: 14.54 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.1→28.445 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1183 | 0 | 0 | 64 | 1247 |
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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 | 1232 | X-RAY DIFFRACTION | f_angle_d0.757 | 1683 | X-RAY DIFFRACTION | f_chiral_restr0.049 | 188 | X-RAY DIFFRACTION | f_plane_restr0.004 | 212 | X-RAY DIFFRACTION | f_dihedral_angle_d12.23 | 434 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 3 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.1-2.4038 | 0.2855 | 140 | 0.2109 | 2641 | 2781 | 95 | 2.4038-3.028 | 0.3121 | 146 | 0.214 | 2679 | 2825 | 97 | 3.028-28.445 | 0.1717 | 142 | 0.1598 | 2780 | 2922 | 98 |
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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 | 2.3306 | 3.6678 | -1.5161 | 5.9099 | -1.7105 | 4.8145 | 0.0122 | 0.584 | -0.0916 | -0.8378 | -0.0449 | -0.7237 | -0.6388 | 0.6829 | 0.1831 | 0.3155 | -0.0477 | 0.0475 | 0.3005 | 0.0435 | 0.2801 | 1.6 | -7.0847 | -15.8333 | 2 | 1.6643 | 0.2573 | 1.3068 | 0.3036 | 0.0805 | 1.0788 | 0.019 | 0.6623 | 0.1899 | -0.214 | 0.2721 | 0.2551 | -0.184 | -0.2832 | 0.0082 | 0.9583 | 0.2388 | -0.1386 | 0.5908 | 0.1304 | 0.252 | -6.4274 | -3.061 | -25.5381 | 3 | 3.3657 | 0.7345 | -2.7031 | 5.2298 | -0.1219 | 2.2146 | 0.2851 | 0.3243 | 0.5608 | 0.2118 | -0.3516 | 0.108 | -0.9344 | -0.0381 | -0.2667 | 0.7888 | -0.0922 | -0.0332 | 0.361 | 0.1722 | 0.2071 | -0.8272 | -3.7666 | -22.9225 | 4 | 4.9067 | 2.6846 | -3.5751 | 3.259 | -3.1101 | 3.3543 | -0.3144 | 0.2788 | -0.2175 | -1.1026 | 0.0375 | -0.3316 | -0.3097 | -0.0378 | 0.2016 | 0.5348 | -0.0811 | 0.0524 | 0.465 | 0.0202 | 0.2086 | -2.471 | -8.5292 | -22.3053 | 5 | 6.8813 | -5.0886 | -3.6706 | 3.7705 | 2.7987 | 5.6345 | 0.504 | 0.9656 | 0.721 | -0.3027 | -0.3861 | -0.1887 | -0.2321 | -0.4975 | -0.183 | 0.2605 | 0.0393 | 0.0609 | 0.3313 | 0.1244 | 0.3148 | -13.7142 | -6.7603 | -11.6705 | 6 | 8.2601 | 1.2303 | -2.732 | 0.789 | -2.2023 | 6.4114 | 0.0404 | 0.046 | 0.2244 | -0.0849 | 0.0469 | -0.6826 | 0.1333 | 0.2659 | -0.1592 | 0.1509 | 0.0208 | -0.0068 | 0.124 | 0.0398 | 0.2792 | -5.1607 | -11.825 | -3.3513 | 7 | 4.5252 | -0.7262 | -0.7019 | 2.6362 | -1.1175 | 1.2486 | 0.2108 | 0.3165 | -0.5513 | -0.1557 | -0.1085 | 0.2866 | 0.252 | -0.0086 | -0.1015 | 0.1739 | 0 | -0.0403 | 0.1682 | -0.0419 | 0.2432 | -17.0181 | -15.3722 | -3.6 | 8 | 1.3903 | 2.137 | 0.9721 | 3.7196 | 2.0321 | 1.3517 | -0.4112 | -0.5805 | -1.1787 | -0.0422 | -0.1932 | 0.1685 | 0.8195 | 0.0003 | 0.0861 | 0.2355 | -0.0073 | 0.0766 | 0.2567 | 0.0909 | 0.4641 | -30.0388 | -9.7094 | -1.9861 | 9 | 8.2716 | -2.6583 | -0.3774 | 1.7728 | 1.3402 | 4.6014 | -0.241 | -0.2494 | 0.4798 | -0.0087 | 0.1461 | -0.2707 | -0.0165 | -0.0815 | 0.0953 | 0.1604 | 0.0163 | 0.0331 | 0.1295 | -0.0162 | 0.2631 | -19.031 | -6.0251 | 2.2516 |
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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 36 through 58 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 59 through 65 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 66 through 78 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 79 through 89 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 90 through 100 )A0 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 101 through 117 )A0 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 118 through 161 )A0 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 162 through 168 )A0 | 9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 169 through 192 )A0 | | | | | | | | | | | | | | | | | | |
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