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 | SBC-Collect | | データ収集 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | HKL-3000 | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.7→44.68 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.933 / SU B: 19.747 / SU ML: 0.197 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.477 / ESU R Free: 0.276 / 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 | 0.2342 | 843 | 5.1 % | RANDOM |
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Rwork | 0.20954 | - | - | - |
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all | 0.21079 | 16675 | - | - |
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obs | 0.21079 | 16675 | 99.58 % | - |
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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: 65.386 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.46 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.46 Å2 | 0 Å2 |
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3- | - | - | -0.92 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.7→44.68 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2848 | 0 | 11 | 38 | 2897 |
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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 | 2914 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.23 | 1.931 | 3972 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.806 | 5 | 353 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg39.73 | 24.73 | 148 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.738 | 15 | 475 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg21.943 | 15 | 20 | X-RAY DIFFRACTION | r_chiral_restr0.076 | 0.2 | 447 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 2222 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.198 | 0.2 | 1079 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.303 | 0.2 | 1921 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.122 | 0.2 | 110 | 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_refined0.212 | 0.2 | 52 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.138 | 0.2 | 8 | 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_it0.689 | 1.5 | 1836 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it0.975 | 2 | 2836 | X-RAY DIFFRACTION | r_scbond_it1.319 | 3 | 1281 | X-RAY DIFFRACTION | r_scangle_it2.148 | 4.5 | 1136 | 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: 2.7→2.77 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.473 | 68 | - |
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Rwork | 0.328 | 1138 | - |
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obs | - | 1206 | 99.26 % |
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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 | 2.491 | 0.4715 | 0.5717 | 3.0125 | 0.2832 | 3.2347 | 0.0058 | 0.4625 | -0.5262 | -0.3442 | 0.1278 | -0.5762 | 0.4074 | 0.2744 | -0.1335 | -0.1151 | 0.1107 | -0.0025 | -0.0678 | -0.0697 | -0.0268 | 23.5656 | 39.2168 | -18.3311 | 2 | 13.1081 | 2.0949 | 3.0459 | 7.2557 | 1.0442 | 1.4436 | 0.3405 | 0.19 | -0.5042 | -0.0436 | 0.079 | -0.6214 | 0.8986 | -0.0735 | -0.4195 | -0.0794 | 0.0248 | 0.0018 | -0.0751 | -0.0645 | -0.1338 | 17.9602 | 42.3485 | -17.1458 | 3 | 2.9791 | 1.9924 | 0.2656 | 7.1736 | 1.0419 | 2.7025 | -0.0882 | 0.3741 | 0.1472 | -0.3915 | 0.1159 | 0.3668 | -0.1445 | -0.2323 | -0.0276 | -0.1763 | 0.048 | 0.0125 | -0.0952 | 0.011 | -0.2267 | 16.1194 | 52.4638 | -19.1894 | 4 | 2.4668 | 0.0366 | 0.1786 | 1.9561 | 0.0774 | 1.8645 | -0.161 | 0.2124 | 0.4173 | -0.1259 | 0.0589 | 0.3471 | -0.2798 | -0.0184 | 0.1021 | -0.0047 | 0.0367 | 0.0299 | -0.0774 | 0.0364 | 0.0351 | 43.8109 | 27.5544 | -15.5829 | 5 | 14.0507 | 2.2546 | -4.3696 | 4.5327 | -1.4807 | 1.5046 | 0.4151 | 0.1471 | 0.6106 | 0.2185 | -0.1641 | 0.3181 | -0.4391 | 0.1399 | -0.251 | 0.0068 | 0.0459 | 0.0124 | -0.0045 | 0.0462 | -0.0344 | 48.8048 | 23.533 | -14.271 | 6 | 2.0615 | 1.8631 | -0.3708 | 4.5323 | -0.6543 | 2.5356 | -0.057 | 0.2476 | -0.1835 | -0.1087 | 0.146 | -0.2672 | 0.1964 | 0.182 | -0.089 | -0.0589 | 0.0506 | -0.0121 | 0.0094 | -0.013 | -0.0313 | 49.4018 | 13.3124 | -15.9869 |
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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 | AA1 - 33 | 3 - 35 | 2 | X-RAY DIFFRACTION | 1 | AA149 - 180 | 151 - 182 | 3 | X-RAY DIFFRACTION | 2 | AA34 - 53 | 36 - 55 | 4 | X-RAY DIFFRACTION | 3 | AA54 - 148 | 56 - 150 | 5 | X-RAY DIFFRACTION | 4 | BB1 - 33 | 3 - 35 | 6 | X-RAY DIFFRACTION | 4 | BB149 - 180 | 151 - 182 | 7 | X-RAY DIFFRACTION | 5 | BB34 - 53 | 36 - 55 | 8 | X-RAY DIFFRACTION | 6 | BB54 - 148 | 56 - 150 | | | | | | | | | | | | | | | | |
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