ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5 | 精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | CNS | | 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: Human transthyretin, pdb code 1F41 解像度: 1.75→19.84 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.957 / SU B: 3.603 / SU ML: 0.116 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.128 / ESU R Free: 0.119 / 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 | 0.20964 | 4439 | 10 % | RANDOM |
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Rwork | 0.17489 | - | - | - |
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all | 0.1783 | 46104 | - | - |
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obs | 0.17836 | 39742 | 100 % | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 21.58 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.18 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.18 Å2 | 0 Å2 |
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3- | - | - | 0.36 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.75→19.84 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3529 | 0 | 5 | 361 | 3895 |
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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_d0.008 | 0.021 | 3647 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 3212 | X-RAY DIFFRACTION | r_angle_refined_deg1.303 | 1.923 | 4996 | X-RAY DIFFRACTION | r_angle_other_deg0.718 | 3 | 7485 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg3.959 | 3 | 459 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_3_deg18.389 | 15 | 589 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.082 | 0.2 | 592 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 4054 | X-RAY DIFFRACTION | r_gen_planes_other0.002 | 0.02 | 714 | X-RAY DIFFRACTION | r_nbd_refined0.228 | 0.3 | 651 | X-RAY DIFFRACTION | r_nbd_other0.215 | 0.3 | 3103 | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.184 | 0.5 | 410 | X-RAY DIFFRACTION | r_xyhbond_nbd_other0.049 | 0.5 | 2 | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.326 | 0.3 | 18 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.278 | 0.3 | 29 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.259 | 0.5 | 21 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_mcbond_it0.695 | 1.5 | 2307 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.316 | 2 | 3755 | X-RAY DIFFRACTION | r_scbond_it1.622 | 3 | 1340 | X-RAY DIFFRACTION | r_scangle_it2.757 | 4.5 | 1241 | 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: 1.751→1.796 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.274 | 279 |
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Rwork | 0.231 | 2505 |
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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 | 0.3836 | -0.0362 | 0.3025 | 0.4226 | 0.3046 | 0.9109 | -0.0062 | -0.0204 | 0.0505 | -0.0466 | 0.0351 | -0.0916 | 0.0072 | 0.0184 | -0.0288 | 0.111 | 0.002 | 0.0022 | 0.0753 | -0.0105 | 0.0885 | -47.7645 | -11.5398 | -18.8138 | 2 | 0.4315 | -0.072 | 0.2554 | 0.5321 | -0.2018 | 0.698 | -0.0023 | 0.028 | 0.0387 | 0.0677 | 0.0447 | 0.083 | 0.0153 | -0.0212 | -0.0424 | 0.1142 | -0.0063 | 0.0075 | 0.0739 | 0.0105 | 0.0815 | -67.9512 | -12.0502 | -17.379 | 3 | 0.5809 | -0.2543 | -0.0643 | 1.6767 | 0.2737 | 0.6172 | 0.0322 | -0.0027 | 0.0013 | -0.024 | 0.0642 | -0.1742 | 0.1051 | 0.0454 | -0.0964 | 0.1608 | 0.0193 | -0.0333 | 0.039 | -0.018 | 0.0746 | -46.7871 | -36.758 | -16.4387 | 4 | 0.4484 | 0.1793 | -0.2876 | 1.9009 | -0.2679 | 0.2577 | 0.0428 | 0.0559 | -0.0499 | 0.0332 | 0.0052 | 0.2138 | 0.0101 | 0.0224 | -0.0479 | 0.1326 | -0.0092 | -0.0283 | 0.0349 | -0.0002 | 0.098 | -66.6215 | -37.7397 | -20.3748 | 5 | 32.4709 | 167.367 | -241.7608 | 743.3013 | 268.0119 | -95.6478 | -0.5774 | 0.1284 | -1.7714 | -3.1792 | -2.6183 | 5.2541 | -0.1019 | 0.3142 | 3.1956 | 0.0788 | 0.0082 | -0.0771 | 0.0988 | -0.0112 | 0.0756 | -38.2774 | -18.4355 | -4.1165 |
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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 | AA10 - 127 | 13 - 130 | 2 | X-RAY DIFFRACTION | 2 | BB11 - 125 | 14 - 128 | 3 | X-RAY DIFFRACTION | 3 | CC11 - 125 | 14 - 128 | 4 | X-RAY DIFFRACTION | 4 | DD11 - 123 | 14 - 126 | 5 | X-RAY DIFFRACTION | 5 | AE701 | 1 | | | | | | | | | | |
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