ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | REFMAC | | 精密化 | | PDB_EXTRACT | 3.1 | データ抽出 | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 3.3→25 Å / Cor.coef. Fo:Fc: 0.869 / Cor.coef. Fo:Fc free: 0.883 / Occupancy max: 1 / Occupancy min: 1 / SU B: 85.965 / SU ML: 0.589 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.531 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.3279 | 375 | 4.6 % | RANDOM |
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Rwork | 0.3147 | - | - | - |
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obs | 0.3153 | 8151 | 95 % | - |
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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: 170.92 Å2 / Biso mean: 139.453 Å2 / Biso min: 98.92 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -7.08 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -7.08 Å2 | 0 Å2 |
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3- | - | - | 14.16 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 3.3→25 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1751 | 0 | 0 | 0 | 1751 |
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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_d0.009 | 0.022 | 1780 | X-RAY DIFFRACTION | r_angle_refined_deg1.056 | 2.005 | 2397 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.552 | 5 | 222 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg41.76 | 25.211 | 71 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg18.7 | 15 | 353 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg10.782 | 15 | 9 | X-RAY DIFFRACTION | r_chiral_restr0.07 | 0.2 | 276 | X-RAY DIFFRACTION | r_gen_planes_refined0.003 | 0.02 | 1290 | X-RAY DIFFRACTION | r_nbd_refined0.218 | 0.2 | 801 | X-RAY DIFFRACTION | r_nbtor_refined0.307 | 0.2 | 1197 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.128 | 0.2 | 55 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.251 | 0.2 | 37 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.059 | 0.2 | 1 | X-RAY DIFFRACTION | r_mcbond_it0.363 | 1.5 | 1148 | X-RAY DIFFRACTION | r_mcangle_it0.658 | 2 | 1813 | X-RAY DIFFRACTION | r_scbond_it0.48 | 3 | 702 | X-RAY DIFFRACTION | r_scangle_it0.859 | 4.5 | 584 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 3.3→3.385 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.401 | 27 | - |
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Rwork | 0.441 | 551 | - |
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all | - | 578 | - |
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obs | - | - | 93.38 % |
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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 | 5.5995 | -0.8389 | 0.9086 | 1.7136 | -0.4482 | 5.587 | 0.2669 | -0.35 | -0.8274 | 0.4155 | 0.121 | 0.4587 | 0.5953 | -0.8929 | -0.3879 | -0.315 | -0.1743 | 0.078 | -0.2334 | 0.0699 | -0.0072 | 36.9902 | 59.1256 | 13.6576 | 2 | 11.3549 | -4.9692 | -3.3169 | 5.0114 | 4.3337 | 8.2587 | 0.6816 | -0.3003 | 0.1438 | -0.2421 | -0.136 | -0.3423 | -0.4262 | 0.3628 | -0.5456 | -0.6107 | -0.0304 | -0.0728 | 0.1205 | 0.0051 | 0.1446 | 45.3179 | 70.9781 | -13.8856 | 3 | 10.0233 | 2.1395 | -1.5338 | 7.8517 | 0.2312 | 0.55 | -0.1516 | -1.028 | -0.1401 | -0.4764 | 0.1577 | 0.3894 | 0.0475 | -0.1747 | -0.0061 | 0.1493 | 0.1133 | -0.0546 | -0.2789 | 0.0459 | -0.6712 | 60.363 | 65.5787 | 25.5003 |
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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 - 85 | 2 | X-RAY DIFFRACTION | 1 | A130 - 150 | 3 | X-RAY DIFFRACTION | 2 | A86 - 129 | 4 | X-RAY DIFFRACTION | 3 | A151 - 223 | | | | |
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