ソフトウェア | 名称 | バージョン | 分類 |
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SCALEPACK | | データスケーリング | PHENIX | 1.10_2155精密化 | PDB_EXTRACT | 3.15 | データ抽出 | HKL-3000 | | データ削減 | HKL-3000 | | 位相決定 | SBC-Collect | | データ収集 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.852→32.462 Å / SU ML: 0.17 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 20.89 / 立体化学のターゲット値: MLHL
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1997 | 545 | 4.16 % |
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Rwork | 0.1717 | 22277 | - |
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obs | 0.1729 | 12892 | 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 / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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原子変位パラメータ | Biso max: 121.24 Å2 / Biso mean: 28.8752 Å2 / Biso min: 8.49 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.852→32.462 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 912 | 0 | 6 | 123 | 1041 |
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Biso mean | - | - | 70.89 | 38.69 | - |
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残基数 | - | - | - | - | 121 |
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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_d0.018 | 991 | X-RAY DIFFRACTION | f_angle_d1.582 | 1356 | X-RAY DIFFRACTION | f_chiral_restr0.107 | 151 | X-RAY DIFFRACTION | f_plane_restr0.01 | 180 | X-RAY DIFFRACTION | f_dihedral_angle_d14.22 | 579 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / 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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1.8515-1.9491 | 0.2963 | 89 | 0.2512 | 2282 | 2371 | 68 | 1.9491-2.0712 | 0.271 | 125 | 0.2134 | 3344 | 3469 | 99 | 2.0712-2.2311 | 0.2272 | 155 | 0.1822 | 3322 | 3477 | 100 | 2.2311-2.4556 | 0.239 | 139 | 0.1779 | 3331 | 3470 | 100 | 2.4556-2.8107 | 0.1926 | 145 | 0.1765 | 3341 | 3486 | 100 | 2.8107-3.5405 | 0.211 | 158 | 0.1644 | 3345 | 3503 | 100 | 3.5405-32.4668 | 0.1534 | 156 | 0.1463 | 3312 | 3468 | 99 |
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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 | 3.5264 | -0.9956 | -0.085 | 4.2144 | 0.5262 | 3.2645 | -0.073 | 0.2242 | 0.329 | -0.0302 | 0.1014 | -0.0157 | -0.0064 | -0.1754 | -0.0176 | 0.1359 | 0.0088 | -0.0199 | 0.1412 | 0.0449 | 0.1249 | 11.6111 | -4.5288 | 22.4774 | 2 | 1.9347 | -0.3428 | 0.8837 | 1.5236 | -0.6344 | 0.7612 | 0.0219 | 0.3383 | 0.0305 | -0.0942 | -0.2249 | -0.4392 | -0.0585 | 0.6309 | 0.0224 | 0.1302 | -0.0311 | -0.0584 | 0.2553 | 0.0303 | 0.2076 | 22.8399 | -4.4501 | 23.7841 | 3 | 0.9689 | 0.3242 | 0.4723 | 0.9512 | 0.6345 | 0.6535 | 0.0216 | 0.3107 | -0.0029 | -0.0584 | 0.0177 | -0.3973 | -0.0149 | 0.3643 | -0.0127 | 0.1298 | -0.0029 | -0.0029 | 0.3053 | -0.0272 | 0.2514 | 21.9229 | -11.9419 | 20.3643 | 4 | 1.6246 | 0.1396 | -0.0697 | 0.9182 | 0.2213 | 1.0489 | -0.0097 | 0.1991 | -0.0087 | 0.0394 | -0.0251 | 0.1385 | 0.001 | 0.0545 | 0.0342 | 0.1488 | 0.0371 | -0.0221 | 0.1345 | -0.0247 | 0.0936 | 11.2733 | -13.7263 | 28.1847 | 5 | 2.275 | -0.4609 | 0.1903 | 4.2515 | -1.6267 | 1.9721 | -0.0256 | 0.1585 | 0.3327 | 0.1863 | -0.1122 | -0.1646 | -0.18 | 0.3405 | 0.1141 | 0.131 | -0.0115 | -0.0258 | 0.1507 | 0.0171 | 0.1157 | 18.1287 | -5.6072 | 30.8705 | 6 | 2.4021 | -3.304 | -0.4274 | 5.5688 | 0.417 | 0.101 | 0.263 | 0.5615 | -0.2919 | -0.2997 | -0.0946 | -0.5762 | 0.4744 | 0.6327 | 0.2615 | 0.3775 | 0.3433 | -0.0636 | 0.5274 | -0.1877 | 0.3621 | 26.646 | -29.5425 | 28.1071 |
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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 5 through 20 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 21 through 46 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 47 through 66 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 67 through 91 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 92 through 112 )A0 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 113 through 125 )A0 | | | | | | | | | | | | |
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