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 | 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 / 解像度: 2.3→23 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.917 / SU B: 12.021 / SU ML: 0.152 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.344 / ESU R Free: 0.226 / 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 | 0.21887 | 2071 | 5.1 % | RANDOM |
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Rwork | 0.16354 | - | - | - |
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obs | 0.16632 | 38911 | 95.97 % | - |
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all | - | 42528 | - | - |
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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: 24.751 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.85 Å2 | 0 Å2 | 1.08 Å2 |
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2- | - | -0.66 Å2 | 0 Å2 |
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3- | - | - | -1.71 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.3→23 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6938 | 0 | 20 | 415 | 7373 |
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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_d0.011 | 0.022 | 7108 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.367 | 1.961 | 9677 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.925 | 5 | 917 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.644 | 23.688 | 301 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.209 | 15 | 1116 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.49 | 15 | 53 | X-RAY DIFFRACTION | r_chiral_restr0.099 | 0.2 | 1107 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 5393 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.208 | 0.2 | 3504 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.301 | 0.2 | 4796 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.138 | 0.2 | 461 | 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_refined0.12 | 0.2 | 20 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.302 | 0.2 | 11 | 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_it0.527 | 1.5 | 4678 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it0.831 | 2 | 7265 | X-RAY DIFFRACTION | r_scbond_it1.456 | 3 | 2775 | X-RAY DIFFRACTION | r_scangle_it2.244 | 4.5 | 2409 | 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 | Ens-ID: 1 / 数: 1721 / Refine-ID: X-RAY DIFFRACTION Dom-ID | Auth asym-ID | タイプ | Rms dev position (Å) | Weight position |
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1 | Amedium positional0.43 | 0.5 | 2 | Bmedium positional0.39 | 0.5 | 3 | Cmedium positional0.27 | 0.5 | 4 | Dmedium positional0.27 | 0.5 | 1 | Amedium thermal0.52 | 2 | 2 | Bmedium thermal0.48 | 2 | 3 | Cmedium thermal0.27 | 2 | 4 | Dmedium thermal0.27 | 2 | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.3→2.36 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.255 | 156 | - |
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Rwork | 0.18 | 2789 | - |
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obs | - | - | 94.39 % |
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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 | 0.4609 | -0.039 | -0.4027 | 1.2596 | 0.0456 | 1.6568 | -0.0094 | -0.1467 | -0.1113 | 0.2817 | -0.0097 | 0.1131 | 0.2127 | -0.0116 | 0.0192 | -0.073 | -0.0048 | 0.0101 | -0.0682 | 0.0118 | -0.0644 | 35.5653 | 57.555 | 67.5516 | 2 | 0.6518 | -0.2216 | -0.5207 | 1.2353 | 0.4643 | 1.5139 | -0.0468 | 0.0616 | -0.2168 | -0.0768 | -0.0322 | 0.168 | 0.2832 | -0.1317 | 0.079 | -0.113 | -0.0215 | -0.018 | -0.0752 | -0.006 | -0.0446 | 40.079 | 48.8509 | 39.0901 | 3 | 0.6222 | 0.2086 | -0.0582 | 1.4007 | 0.383 | 1.7215 | 0.0334 | -0.0237 | 0.1824 | 0.0723 | -0.0185 | 0.2543 | -0.3627 | -0.167 | -0.0149 | -0.088 | 0.0382 | 0.012 | -0.0681 | -0.0003 | -0.0379 | 34.9368 | 86.8967 | 58.3579 | 4 | 0.3249 | 0.0747 | -0.1791 | 1.644 | 0.4354 | 1.7299 | 0.0316 | 0.1647 | 0.1063 | -0.4032 | -0.0103 | -0.0261 | -0.3124 | 0.0764 | -0.0213 | -0.0436 | 0.0059 | 0.0009 | -0.0604 | 0.0209 | -0.09 | 43.6129 | 78.2229 | 30.8147 |
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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 - 250 | 21 - 269 | 2 | X-RAY DIFFRACTION | 2 | BB2 - 251 | 21 - 270 | 3 | X-RAY DIFFRACTION | 3 | CC2 - 250 | 21 - 269 | 4 | X-RAY DIFFRACTION | 4 | DD2 - 250 | 21 - 269 | | | | | | | | |
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