ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データ収集 | HKL-2000 | | データスケーリング | PHENIX | 1.9_1692位相決定 | PHENIX | 1.9_1692精密化 | PDB_EXTRACT | 3.22 | データ抽出 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.299→39.461 Å / SU ML: 0.24 / 交差検証法: FREE R-VALUE / σ(F): 0 / 位相誤差: 18.09
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2006 | 1037 | 4.98 % | Random |
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Rwork | 0.1573 | - | - | - |
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obs | 0.1594 | 20828 | 95.17 % | - |
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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: 94.79 Å2 / Biso mean: 27.6281 Å2 / Biso min: 8.86 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.299→39.461 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2882 | 0 | 0 | 245 | 3127 |
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Biso mean | - | - | - | 27.26 | - |
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残基数 | - | - | - | - | 371 |
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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 | 2949 | X-RAY DIFFRACTION | f_angle_d0.769 | 4014 | X-RAY DIFFRACTION | f_chiral_restr0.028 | 450 | X-RAY DIFFRACTION | f_plane_restr0.003 | 518 | X-RAY DIFFRACTION | f_dihedral_angle_d13.599 | 1087 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 7 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.2988-2.42 | 0.2202 | 148 | 0.1704 | 2866 | 3014 | 97 | 2.42-2.5716 | 0.2322 | 159 | 0.1709 | 2903 | 3062 | 98 | 2.5716-2.7701 | 0.212 | 152 | 0.1669 | 2928 | 3080 | 99 | 2.7701-3.0488 | 0.2518 | 156 | 0.1732 | 2966 | 3122 | 100 | 3.0488-3.4897 | 0.2154 | 148 | 0.1717 | 2961 | 3109 | 100 | 3.4897-4.3958 | 0.1883 | 123 | 0.1413 | 2166 | 2289 | 73 | 4.3958-39.4663 | 0.1496 | 151 | 0.1374 | 3001 | 3152 | 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 | 2.7392 | -2.1068 | 0.5324 | 3.5598 | -0.2438 | 1.6801 | -0.076 | -0.1796 | 0.0922 | 0.024 | 0.1599 | -0.0634 | -0.0572 | -0.2003 | -0.1018 | 0.1201 | -0.0353 | 0.0363 | 0.2026 | -0.0354 | 0.1691 | 27.1063 | 38.9791 | 63.8889 | 2 | 0.4488 | 0.6353 | 0.6783 | 1.2487 | 1.4195 | 1.6229 | 0.0158 | -0.0348 | -0.0256 | -0.0115 | -0.0253 | 0.0038 | 0.0703 | 0.026 | 0.0228 | 0.1851 | 0.0059 | 0.0176 | 0.1873 | 0.0166 | 0.2078 | 33.1746 | 25.4055 | 53.6011 | 3 | 4.3303 | -0.4722 | 2.6324 | 1.1452 | 0.8704 | 2.9467 | 0.2526 | 0.4965 | -0.4207 | -0.0908 | -0.0093 | -0.2602 | 0.5566 | 0.508 | -0.2603 | 0.3497 | 0.0656 | 0.0184 | 0.2245 | -0.0343 | 0.2679 | 37.1258 | 8.3603 | 43.1813 | 4 | 2.0676 | -0.3592 | 0.7432 | 3.7851 | 0.8444 | 1.7304 | 0.1684 | 0.628 | -0.0376 | -0.6956 | -0.1153 | -0.709 | -0.0828 | 0.6519 | -0.0222 | 0.3642 | 0.0494 | 0.0891 | 0.3644 | 0.0403 | 0.2917 | 35.582 | 13.891 | 38.1517 | 5 | 1.7083 | -1.5228 | 0.4966 | 2.5289 | 0.1457 | 1.5597 | 0.0472 | -0.0214 | -0.1322 | -0.0294 | 0.0181 | 0.0314 | 0.181 | -0.051 | -0.0652 | 0.1419 | -0.041 | 0.0074 | 0.15 | -0.0256 | 0.166 | 26.9416 | 23.1102 | 54.0513 | 6 | 1.7298 | 0.6954 | 0.9886 | 2.6401 | 1.4217 | 2.2599 | 0.0578 | -0.0694 | -0.0006 | 0.1241 | -0.201 | 0.4688 | 0.2136 | -0.2993 | 0.1288 | 0.1385 | 0.0233 | 0.0209 | 0.31 | -0.0151 | 0.2539 | 10.7709 | 35.5566 | 58.5951 | 7 | 3.9624 | 0.5393 | -1.6653 | 1.1503 | -0.0784 | 1.7691 | -0.0039 | 0.2199 | 0.2171 | -0.182 | 0.0672 | -0.0632 | -0.2049 | -0.0638 | -0.0652 | 0.1845 | 0.0009 | 0.0216 | 0.1882 | 0.005 | 0.1862 | 33.9365 | 48.4391 | 54.0211 | 8 | 4.4871 | 0.2636 | -0.1176 | 9.0322 | -0.9487 | 1.3919 | 0.0105 | -0.42 | 0.4477 | 0.2736 | 0.0451 | -0.1541 | -0.2935 | 0.3134 | -0.0439 | 0.2095 | -0.0888 | 0.0214 | 0.3321 | -0.092 | 0.188 | 45.9919 | 49.4661 | 63.8862 |
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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 40 )A1 - 40 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 41 through 112 )A41 - 112 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 113 through 144 )A113 - 144 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 145 through 168 )A145 - 168 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 169 through 233 )A169 - 233 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 234 through 269 )A234 - 269 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 270 through 346 )A270 - 346 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 347 through 371 )A347 - 371 | | | | | | | | | | | | | | | | |
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