ソフトウェア | 名称 | バージョン | 分類 |
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BSS | | データ収集 | REFMAC | 5.5.0088精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 3ABR 解像度: 2.25→48 Å / Cor.coef. Fo:Fc: 0.91 / Cor.coef. Fo:Fc free: 0.892 / SU B: 14.779 / SU ML: 0.163 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.187 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.257 | 6112 | 5 % | RANDOM |
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Rwork | 0.235 | - | - | - |
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all | 0.236 | 115669 | - | - |
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obs | 0.236 | 115669 | 98.45 % | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 46.737 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.11 Å2 | -0.06 Å2 | 0 Å2 |
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2- | - | -0.11 Å2 | 0 Å2 |
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3- | - | - | 0.17 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.25→48 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 10760 | 0 | 193 | 592 | 11545 |
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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_d0.012 | 0.022 | 11138 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg0.83 | 1.991 | 15148 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg9.666 | 5 | 1408 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg40.215 | 24.374 | 487 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg19.936 | 15 | 1881 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg19.699 | 15 | 84 | X-RAY DIFFRACTION | r_chiral_restr0.22 | 0.2 | 1751 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.021 | 8388 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined | | | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined | | | 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_refined | | | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined | | | 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_it0.699 | 1.5 | 6989 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.198 | 2 | 11236 | X-RAY DIFFRACTION | r_scbond_it2.349 | 3 | 4149 | X-RAY DIFFRACTION | r_scangle_it3.511 | 4.5 | 3911 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | Refine-ID: X-RAY DIFFRACTION Ens-ID | Dom-ID | Auth asym-ID | 数 | タイプ | Rms dev position (Å) | Weight position |
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1 | 1 | A1779 | tight positional0.05 | 0.05 | 1 | 1 | C1611 | medium positional0.27 | 0.5 | 2 | 2 | B1118 | medium positional0.35 | 0.5 | 2 | 2 | D685 | loose positional0.3 | 5 | 1 | 1 | A1779 | tight thermal0.22 | 0.5 | 1 | 1 | C1611 | medium thermal0.29 | 2 | 2 | 2 | B1118 | medium thermal3.35 | 2 | 2 | 2 | D685 | loose thermal4.05 | 10 | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.251→2.31 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.352 | 405 | - |
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Rwork | 0.327 | 7993 | - |
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obs | - | - | 92.62 % |
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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 | 0.3947 | -0.1658 | -0.069 | 1.4416 | -0.0241 | 0.2998 | 0.0496 | 0.0399 | -0.0927 | -0.2155 | 0.0027 | 0.3935 | 0.0447 | 0.0397 | -0.0523 | 0.0809 | -0.0415 | -0.0886 | 0.1014 | -0.0088 | 0.1733 | 94.264 | -95.245 | -8.587 | 2 | 2.2496 | 0.1924 | -0.4482 | 2.0962 | 0.4424 | 0.7013 | 0.1293 | 0.3441 | -0.1702 | -0.9669 | -0.2711 | 1.3234 | -0.1511 | -0.1449 | 0.1418 | 0.5382 | 0.1048 | -0.7144 | 0.2255 | -0.2194 | 1.0021 | 74.2655 | -100.7676 | -27.313 | 3 | 0.4069 | -0.2317 | 0.0789 | 1.6479 | -0.0703 | 0.4473 | 0.0204 | 0.0177 | -0.0372 | 0.0041 | 0.0112 | 0.5163 | -0.0527 | -0.0028 | -0.0316 | 0.0635 | -0.0153 | -0.0037 | 0.091 | 0.0268 | 0.2135 | 86.096 | -60.06 | -2.815 | 4 | 1.4424 | 0.5391 | -0.0109 | 2.9893 | 0.237 | 1.3315 | 0.1355 | -0.1131 | -0.1365 | 0.9811 | 0.1393 | 1.8177 | -0.0574 | -0.2582 | -0.2748 | 0.3913 | 0.0626 | 0.7275 | 0.1715 | 0.2124 | 1.5045 | 65.424 | -63.836 | 15.606 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A1 - 453 | 2 | X-RAY DIFFRACTION | 2 | B44 - 295 | 3 | X-RAY DIFFRACTION | 3 | C1 - 453 | 4 | X-RAY DIFFRACTION | 4 | D44 - 295 | | | | |
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