| 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 | CCP4 | | 位相決定 | |
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| 精密化 | 構造決定の手法: フーリエ合成 開始モデル: PDB ENTRY 2RIM 解像度: 1.9→42.32 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.929 / SU B: 6.257 / SU ML: 0.095 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 2 / σ(I): 2 / ESU R: 0.124 / ESU R Free: 0.126 / 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 | 0.22946 | 2178 | 5 % | RANDOM |
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| Rwork | 0.18497 | - | - | - |
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| obs | 0.18718 | 41056 | 99.94 % | - |
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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: 31.362 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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| 1- | 4.69 Å2 | 0 Å2 | -1.49 Å2 |
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| 2- | - | -2.56 Å2 | 0 Å2 |
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| 3- | - | - | -2.39 Å2 |
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| 精密化ステップ | サイクル: LAST / 解像度: 1.9→42.32 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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| 原子数 | 3052 | 0 | 57 | 215 | 3324 |
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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_d| 0.02 | 0.022 | 3176 | | X-RAY DIFFRACTION | r_angle_refined_deg| 1.793 | 1.992 | 4297 | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg| 6.625 | 5 | 371 | | X-RAY DIFFRACTION | r_dihedral_angle_2_deg| 32.646 | 23.597 | 139 | | X-RAY DIFFRACTION | r_dihedral_angle_3_deg| 16.23 | 15 | 559 | | X-RAY DIFFRACTION | r_dihedral_angle_4_deg| 23.146 | 15 | 20 | | X-RAY DIFFRACTION | r_chiral_restr| 0.121 | 0.2 | 479 | | X-RAY DIFFRACTION | r_gen_planes_refined| 0.008 | 0.02 | 2331 | | X-RAY DIFFRACTION | r_nbd_refined| 0.236 | 0.2 | 1396 | | X-RAY DIFFRACTION | r_nbtor_refined| 0.313 | 0.2 | 2133 | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined| 0.153 | 0.2 | 173 | | X-RAY DIFFRACTION | r_symmetry_vdw_refined| 0.239 | 0.2 | 87 | | X-RAY DIFFRACTION | r_symmetry_hbond_refined| 0.249 | 0.2 | 25 | | X-RAY DIFFRACTION | r_mcbond_it| 1.429 | 1.5 | 1952 | | X-RAY DIFFRACTION | r_mcangle_it| 1.904 | 2 | 3059 | | X-RAY DIFFRACTION | r_scbond_it| 2.852 | 3 | 1419 | | X-RAY DIFFRACTION | r_scangle_it| 4.154 | 4.5 | 1238 | | | | | | | | | | | | | | | | | |
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| LS精密化 シェル | 解像度: 1.901→1.95 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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| Rfree | 0.25 | 153 | - |
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| Rwork | 0.236 | 3021 | - |
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| obs | - | - | 99.37 % |
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| 精密化 TLS | 手法: refined / Origin x: 27.1788 Å / Origin y: 30.5707 Å / Origin z: 15.1305 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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| T | -0.1102 Å2 | -0.0011 Å2 | 0.0047 Å2 | - | -0.0634 Å2 | 0.0091 Å2 | - | - | -0.0582 Å2 |
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| L | 0.5063 °2 | -0.1357 °2 | 0.1971 °2 | - | 1.5166 °2 | 0.2042 °2 | - | - | 1.8844 °2 |
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| S | -0.0067 Å ° | 0.0032 Å ° | 0.0296 Å ° | -0.0349 Å ° | 0.0246 Å ° | 0.0781 Å ° | 0.0036 Å ° | -0.1562 Å ° | -0.0179 Å ° |
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