ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0019精密化 | HKL-2000 | | データ収集 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | HKL-3000 | | 位相決定 | SHELXE | | モデル構築 | SOLVE | | 位相決定 | RESOLVE | | 位相決定 | ARP/wARP | | モデル構築 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.5→34.5 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.937 / SU B: 2.983 / SU ML: 0.056 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.081 / ESU R Free: 0.088 / 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 | 0.22702 | 596 | 4.8 % | RANDOM |
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Rwork | 0.17957 | - | - | - |
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all | 0.18175 | 11725 | - | - |
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obs | 0.18175 | 11725 | 98.44 % | - |
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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: 17.772 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.01 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.01 Å2 | 0 Å2 |
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3- | - | - | 0.02 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.5→34.5 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 625 | 0 | 1 | 94 | 720 |
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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_d0.013 | 0.022 | 672 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 449 | X-RAY DIFFRACTION | r_angle_refined_deg1.02 | 1.911 | 913 | X-RAY DIFFRACTION | r_angle_other_deg1.525 | 3 | 1100 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.773 | 5 | 85 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg41.427 | 25.556 | 36 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.634 | 15 | 123 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.771 | 15 | 3 | X-RAY DIFFRACTION | r_chiral_restr0.075 | 0.2 | 94 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 781 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 143 | X-RAY DIFFRACTION | r_nbd_refined0.2 | 0.2 | 179 | X-RAY DIFFRACTION | r_nbd_other0.178 | 0.2 | 486 | X-RAY DIFFRACTION | r_nbtor_refined0.192 | 0.2 | 342 | X-RAY DIFFRACTION | r_nbtor_other0.087 | 0.2 | 342 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.221 | 0.2 | 54 | 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_refined0.162 | 0.2 | 8 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.299 | 0.2 | 25 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.303 | 0.2 | 15 | 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_it1.072 | 1.5 | 502 | X-RAY DIFFRACTION | r_mcbond_other0.193 | 1.5 | 166 | X-RAY DIFFRACTION | r_mcangle_it1.221 | 2 | 651 | X-RAY DIFFRACTION | r_scbond_it2.271 | 3 | 315 | X-RAY DIFFRACTION | r_scangle_it3.187 | 4.5 | 260 | 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: 1.5→1.539 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.306 | 49 | - |
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Rwork | 0.237 | 742 | - |
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obs | - | - | 87.21 % |
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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 | 3.4856 | 0.0168 | 0.1453 | 1.2532 | 0.4035 | 0.852 | -0.1129 | -0.1466 | -0.0979 | 0.0879 | -0.0371 | 0.2515 | 0.0847 | -0.0687 | 0.15 | -0.0507 | -0.0039 | 0.0071 | -0.0293 | -0.0198 | 0.0435 | 7.631 | 18.293 | 25.199 | 2 | 4.1867 | -0.2307 | -0.3617 | 2.095 | 0.3465 | 1.2231 | -0.0563 | 0.1716 | -0.2835 | -0.2566 | -0.0498 | 0.2593 | -0.0102 | -0.1001 | 0.1061 | -0.0257 | 0.0081 | -0.0368 | -0.0158 | -0.0225 | 0.0058 | 7.911 | 15.823 | 15.884 |
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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 | AA-1 - 33 | 1 - 35 | 2 | X-RAY DIFFRACTION | 2 | AA34 - 75 | 36 - 77 | | | | |
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