ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0005精密化 | DENZO | | データ削減 | SCALEPACK | | 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: 分子置換 開始モデル: PDB model 2TIR manipulated with MODELLER 解像度: 1.9→32.29 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.932 / SU B: 5.503 / SU ML: 0.091 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: isotropic / 交差検証法: THROUGHOUT / ESU R: 0.199 / ESU R Free: 0.159 / 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 | 0.19685 | 719 | 5 % | RANDOM |
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Rwork | 0.1447 | - | - | - |
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all | 0.14728 | 13709 | - | - |
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obs | 0.14728 | 13709 | 90.47 % | - |
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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 mean: 7.857 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.47 Å2 | -0.37 Å2 | -0.83 Å2 |
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2- | - | -0.17 Å2 | 0.01 Å2 |
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3- | - | - | -0.86 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.191 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.9→32.29 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1712 | 0 | 0 | 326 | 2038 |
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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 | 1989 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 1906 | X-RAY DIFFRACTION | r_angle_refined_deg1.148 | 1.974 | 2749 | X-RAY DIFFRACTION | r_angle_other_deg0.773 | 3 | 4496 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.781 | 5 | 287 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg36.247 | 24.773 | 88 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.017 | 15 | 379 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg15.307 | 15 | 11 | X-RAY DIFFRACTION | r_chiral_restr0.072 | 0.2 | 322 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 2267 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 398 | X-RAY DIFFRACTION | r_nbd_refined0.215 | 0.2 | 413 | X-RAY DIFFRACTION | r_nbd_other0.175 | 0.2 | 2006 | X-RAY DIFFRACTION | r_nbtor_refined0.17 | 0.2 | 953 | X-RAY DIFFRACTION | r_nbtor_other0.079 | 0.2 | 1238 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.19 | 0.2 | 246 | 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_refined0.193 | 0.2 | 18 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.228 | 0.2 | 92 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.153 | 0.2 | 48 | 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_it0.979 | 2 | 1687 | X-RAY DIFFRACTION | r_mcbond_other0.173 | 2 | 493 | X-RAY DIFFRACTION | r_mcangle_it1.107 | 3 | 2021 | X-RAY DIFFRACTION | r_scbond_it1.697 | 4.5 | 929 | X-RAY DIFFRACTION | r_scangle_it2.175 | 6 | 691 | 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: 1.9→1.949 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.237 | 46 | - |
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Rwork | 0.149 | 892 | - |
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obs | - | - | 80.03 % |
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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 | 1.2111 | 0.3411 | 0.2773 | 1.374 | -0.2088 | 2.7251 | 0.006 | -0.0358 | -0.0067 | -0.0279 | 0.0036 | 0.0636 | -0.0186 | -0.1081 | -0.0096 | -0.0531 | 0.0151 | 0.0146 | -0.0625 | -0.0108 | -0.0561 | -5.9718 | -3.8315 | -11.6357 | 2 | 1.9348 | -0.3956 | 0.0892 | 1.9303 | 0.5715 | 2.0955 | 0.0084 | 0.0948 | -0.0193 | 0.0603 | -0.002 | -0.1056 | 0.0472 | 0.1908 | -0.0064 | -0.0496 | -0.0278 | -0.0054 | -0.0329 | 0.0211 | -0.054 | 13.0526 | -20.3664 | 7.751 |
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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 - 112 | 2 - 112 | 2 | X-RAY DIFFRACTION | 2 | BB2 - 112 | 2 - 112 | | | | |
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