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 | 5.4.0069精密化 | | PDB_EXTRACT | 3.006 | データ抽出 | | CBASS | | データ収集 | | REFMAC | 5.4.0069位相決定 | | | |
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精密化 | 構造決定の手法: フーリエ合成 / 解像度: 2.3→31.53 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.918 / Occupancy max: 1 / Occupancy min: 1 / SU B: 14.946 / SU ML: 0.191 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.474 / ESU R Free: 0.284 / 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 | 0.26406 | 952 | 5.1 % | RANDOM |
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Rwork | 0.1997 | - | - | - |
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obs | 0.20302 | 18708 | 90.74 % | - |
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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: 1.2 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 45.949 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.08 Å2 | 0 Å2 | -0.01 Å2 |
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2- | - | 0.01 Å2 | 0 Å2 |
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3- | - | - | 0.06 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.3→31.53 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3410 | 0 | 47 | 66 | 3523 |
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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 | 3510 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.319 | 1.97 | 4760 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.948 | 5 | 457 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg37.224 | 25.915 | 142 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg17.556 | 15 | 579 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.553 | 15 | 10 | X-RAY DIFFRACTION | r_chiral_restr0.082 | 0.2 | 569 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 2594 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.24 | 0.2 | 1745 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.305 | 0.2 | 2433 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.152 | 0.2 | 164 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.242 | 0.2 | 18 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.149 | 0.2 | 1 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_other | | | X-RAY DIFFRACTION | r_mcbond_it0.519 | 1.5 | 2287 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it0.909 | 2 | 3648 | X-RAY DIFFRACTION | r_scbond_it1.354 | 3 | 1300 | X-RAY DIFFRACTION | r_scangle_it2.166 | 4.5 | 1112 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.3→2.36 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.356 | 48 | - |
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Rwork | 0.252 | 1138 | - |
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obs | - | - | 78.39 % |
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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 | 2.2968 | 0.3091 | 0.088 | 0.7857 | -0.0008 | 0.5784 | 0.1127 | -0.4543 | 0.065 | -0.0697 | 0.1405 | 0.1299 | 0.0464 | -0.1839 | -0.2532 | -0.0746 | -0.0006 | 0.0256 | -0.02 | 0.0585 | -0.0702 | -4.312 | -2.174 | 15.633 | 2 | 1.9063 | 0.0742 | 0.6001 | 1.1627 | 0.0408 | 1.011 | -0.0029 | -0.1293 | 0.0405 | -0.0203 | -0.0665 | -0.2176 | -0.0392 | 0.16 | 0.0693 | -0.0733 | -0.0149 | 0.0041 | -0.0395 | 0.0023 | -0.0669 | 24.109 | 1.063 | 13.325 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | AA2 - 230 | 2 - 230 | 2 | X-RAY DIFFRACTION | 2 | CB1 - 230 | 1 - 230 | | | | |
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