ソフトウェア | 名称 | バージョン | 分類 | NB |
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REFMAC | | 精密化 | | SCALEPACK | | データスケーリング | | CNS | | 精密化 | | DENZO | | データ削減 | | PDB_EXTRACT | 3.1 | データ抽出 | | CNS | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.4→19.76 Å / Cor.coef. Fo:Fc: 0.93 / Cor.coef. Fo:Fc free: 0.893 / Occupancy max: 1 / Occupancy min: 1 / SU B: 19.248 / SU ML: 0.238 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.318 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2911 | 636 | 4.9 % | RANDOM |
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Rwork | 0.2343 | - | - | - |
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obs | 0.2371 | 13040 | 100 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso max: 84.34 Å2 / Biso mean: 53.662 Å2 / Biso min: 20.27 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -2.15 Å2 | 0 Å2 | 0.04 Å2 |
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2- | - | 1.32 Å2 | 0 Å2 |
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3- | - | - | 0.84 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.4→19.76 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2326 | 0 | 0 | 154 | 2480 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.01 | 0.022 | 2366 | X-RAY DIFFRACTION | r_angle_refined_deg1.227 | 2.014 | 3184 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.22 | 5 | 298 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg42.478 | 25.435 | 92 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg17.72 | 15 | 462 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.225 | 15 | 10 | X-RAY DIFFRACTION | r_chiral_restr0.075 | 0.2 | 360 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 1724 | X-RAY DIFFRACTION | r_nbd_refined0.209 | 0.2 | 1026 | X-RAY DIFFRACTION | r_nbtor_refined0.303 | 0.2 | 1576 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.147 | 0.2 | 148 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.2 | 0.2 | 29 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.122 | 0.2 | 6 | X-RAY DIFFRACTION | r_mcbond_it0.672 | 1.5 | 1541 | X-RAY DIFFRACTION | r_mcangle_it1.139 | 2 | 2412 | X-RAY DIFFRACTION | r_scbond_it1.615 | 3 | 925 | X-RAY DIFFRACTION | r_scangle_it2.611 | 4.5 | 772 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.4→2.462 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.339 | 38 | - |
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Rwork | 0.274 | 884 | - |
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all | - | 922 | - |
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obs | - | - | 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 | 2.7767 | -1.1566 | 0.3949 | 0.7287 | 1.0642 | 6.1704 | -0.3083 | -0.4592 | -0.0504 | 0.1357 | 0.4895 | 0.0495 | 0.5551 | -0.1553 | -0.1812 | 0.0659 | 0.107 | -0.1018 | 0.0076 | 0.0284 | -0.1589 | -23.0245 | 11.0456 | 0.7994 | 2 | 2.8549 | 1.0784 | 0.5689 | 3.8721 | 0.6248 | 1.4562 | -0.1429 | 0.2008 | -0.2814 | -0.1491 | 0.0095 | 0.0347 | -0.1102 | 0.0564 | 0.1334 | -0.0645 | 0.0056 | 0.0102 | -0.0263 | -0.0211 | 0.013 | -29.6041 | 6.6119 | -28.5448 | 3 | 0.4395 | -0.1076 | 0.226 | 0.6028 | 0.9527 | 1.8788 | 0.13 | -0.0156 | 0.1184 | -0.0199 | -0.0647 | -0.2364 | -0.0678 | -0.1835 | -0.0653 | -0.0796 | 0.0089 | 0.033 | 0.0002 | 0.0216 | 0.0394 | -6.8999 | 1.7903 | -23.0286 | 4 | 4.0779 | 5.7952 | -3.9172 | 8.4219 | -5.4542 | 5.3159 | 0.396 | -0.2456 | 0.3384 | 0.3055 | -0.1716 | 0.2239 | -0.125 | 0.5715 | -0.2244 | -0.0876 | 0.0243 | -0.0357 | -0.0539 | -0.1427 | -0.0617 | -4.746 | -3.5693 | 6.3796 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A1 - 80 | 2 | X-RAY DIFFRACTION | 1 | A130 - 150 | 3 | X-RAY DIFFRACTION | 2 | A81 - 129 | 4 | X-RAY DIFFRACTION | 3 | B1 - 80 | 5 | X-RAY DIFFRACTION | 3 | B130 - 150 | 6 | X-RAY DIFFRACTION | 4 | B81 - 129 | | | | | | |
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