ソフトウェア | 名称 | バージョン | 分類 | NB |
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PHENIX | 1.8.2_1309精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | APEX | | データ収集 | | HKL-2000 | | データ削減 | | HKL-2000 | | 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: 単波長異常分散 / 解像度: 2.022→38.513 Å / Occupancy max: 1 / Occupancy min: 0.47 / FOM work R set: 0.8353 / SU ML: 0.2 / σ(F): 1.38 / 位相誤差: 23.61 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2185 | 1291 | 5.03 % |
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Rwork | 0.1706 | - | - |
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obs | 0.173 | 13343 | 98.5 % |
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溶媒の処理 | 減衰半径: 0.8 Å / VDWプローブ半径: 1.1 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: 104.66 Å2 / Biso mean: 39.3754 Å2 / Biso min: 14.89 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.022→38.513 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1685 | 0 | 33 | 57 | 1775 |
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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 | 1777 | X-RAY DIFFRACTION | f_angle_d1.129 | 2410 | X-RAY DIFFRACTION | f_chiral_restr0.084 | 268 | X-RAY DIFFRACTION | f_plane_restr0.004 | 304 | X-RAY DIFFRACTION | f_dihedral_angle_d17.208 | 657 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 9 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.0216-2.1025 | 0.296 | 127 | 0.2313 | 2436 | 2563 | 88 | 2.1025-2.1982 | 0.2646 | 145 | 0.2046 | 2730 | 2875 | 99 | 2.1982-2.3141 | 0.2482 | 148 | 0.176 | 2727 | 2875 | 100 | 2.3141-2.4591 | 0.2161 | 145 | 0.166 | 2757 | 2902 | 100 | 2.4591-2.6489 | 0.2024 | 143 | 0.1661 | 2740 | 2883 | 100 | 2.6489-2.9154 | 0.2115 | 145 | 0.1653 | 2736 | 2881 | 100 | 2.9154-3.337 | 0.2331 | 147 | 0.1684 | 2746 | 2893 | 100 | 3.337-4.2035 | 0.2007 | 142 | 0.1526 | 2758 | 2900 | 100 | 4.2035-38.5197 | 0.2044 | 149 | 0.1729 | 2728 | 2877 | 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 | 2.5697 | 1.2777 | -0.6079 | 4.0611 | -0.2259 | 1.0437 | 0.0457 | 0.0539 | -0.2294 | -0.0507 | 0.0186 | -0.1664 | 0.2841 | 0.0511 | -0.0564 | 0.3553 | 0.048 | -0.0416 | 0.2477 | -0.0475 | 0.2313 | 114.7691 | -20.8513 | 10.8999 | 2 | 1.8303 | 2.0284 | -0.7585 | 4.6268 | -2.8084 | 4.1628 | 0.0632 | -0.1013 | 0.0558 | 0.1226 | 0.0073 | 0.1179 | -0.1957 | -0.0539 | -0.0835 | 0.1607 | 0.0329 | -0.0274 | 0.1565 | -0.0247 | 0.151 | 110.2061 | -13.1676 | 19.25 | 3 | 8.2012 | -5.7857 | 0.2781 | 7.6632 | 1.1281 | 6.291 | 0.3218 | 0.3171 | -0.9409 | -0.4571 | -0.3493 | 0.695 | 0.3841 | -0.6183 | 0.0799 | 0.2203 | -0.0636 | -0.041 | 0.2707 | -0.0032 | 0.3261 | 103.5411 | -24.7226 | 17.376 | 4 | 3.9877 | 1.5369 | -3.6379 | 4.5833 | -2.4288 | 3.6293 | -0.3716 | 0.2305 | -0.261 | -0.1203 | 0.229 | 0.0614 | 0.5725 | -0.9001 | 0.4106 | 0.3301 | -0.1431 | -0.1275 | 0.4858 | -0.0695 | 0.3886 | 101.4104 | -23.6189 | 4.9544 | 5 | 2.8297 | 0.0844 | 1.4991 | 4.1494 | 0.7443 | 5.3141 | -0.1476 | 0.494 | 0.0104 | -0.6814 | 0.175 | -0.0604 | -0.2491 | 0.414 | -0.0233 | 0.269 | -0.0397 | 0.0145 | 0.2849 | 0.0164 | 0.1714 | 116.1808 | -12.3211 | -0.8513 | 6 | 5.4767 | 0.5048 | -3.6959 | 4.6004 | -1.7561 | 8.0651 | -0.2163 | 0.2497 | -0.7085 | -0.0143 | 0.1691 | 1.0383 | 0.1015 | -0.719 | 0.0412 | 0.3948 | -0.0463 | -0.0808 | 0.3212 | -0.0836 | 0.4995 | 104.6389 | -21.8535 | -6.3811 |
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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 (resseq 1:37)A1 - 37 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resseq 38:107)A38 - 107 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resseq 108:120)A108 - 120 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resseq 135:170)A135 - 170 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resseq 171:228)A171 - 228 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resseq 229:249)A229 - 249 | | | | | | | | | | | | |
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