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: 1.9→44.15 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.942 / SU B: 7.512 / SU ML: 0.1 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.16 / ESU R Free: 0.144 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.22195 | 433 | 4.8 % | RANDOM |
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Rwork | 0.18304 | - | - | - |
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all | 0.18501 | 8550 | - | - |
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obs | 0.18501 | 8550 | 99.55 % | - |
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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: 20.551 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.63 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.4 Å2 | 0 Å2 |
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3- | - | - | -1.02 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.9→44.15 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 871 | 0 | 0 | 89 | 960 |
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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_d0.014 | 0.022 | 889 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 620 | X-RAY DIFFRACTION | r_angle_refined_deg1.31 | 1.962 | 1192 | X-RAY DIFFRACTION | r_angle_other_deg0.831 | 3 | 1520 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.464 | 5 | 109 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg30.331 | 25.854 | 41 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.827 | 15 | 168 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg13.622 | 15 | 2 | X-RAY DIFFRACTION | r_chiral_restr0.082 | 0.2 | 123 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 981 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 171 | X-RAY DIFFRACTION | r_nbd_refined0.214 | 0.2 | 178 | X-RAY DIFFRACTION | r_nbd_other0.184 | 0.2 | 605 | X-RAY DIFFRACTION | r_nbtor_refined0.183 | 0.2 | 414 | X-RAY DIFFRACTION | r_nbtor_other0.085 | 0.2 | 435 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.161 | 0.2 | 52 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.15 | 0.2 | 20 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.207 | 0.2 | 31 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.13 | 0.2 | 10 | X-RAY DIFFRACTION | r_mcbond_it1.193 | 1.5 | 713 | X-RAY DIFFRACTION | r_mcbond_other0.202 | 1.5 | 225 | X-RAY DIFFRACTION | r_mcangle_it1.29 | 2 | 870 | X-RAY DIFFRACTION | r_scbond_it2.487 | 3 | 420 | X-RAY DIFFRACTION | r_scangle_it3.643 | 4.5 | 322 | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.9→1.949 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.267 | 19 | - |
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Rwork | 0.23 | 613 | - |
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obs | - | 632 | 96.49 % |
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精密化 TLS | 手法: refined / Origin x: 7.934 Å / Origin y: 8.418 Å / Origin z: 13.14 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.0077 Å2 | -0.0119 Å2 | -0.0105 Å2 | - | -0.0479 Å2 | -0.0158 Å2 | - | - | -0.0386 Å2 |
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L | 1.1067 °2 | 0.5768 °2 | 0.2939 °2 | - | 0.6058 °2 | 0.1331 °2 | - | - | 1.0271 °2 |
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S | 0.0152 Å ° | -0.037 Å ° | -0.0226 Å ° | 0.092 Å ° | -0.0256 Å ° | -0.0888 Å ° | -0.1222 Å ° | 0.0572 Å ° | 0.0104 Å ° |
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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 - 30 | 1 - 30 | 2 | X-RAY DIFFRACTION | 1 | AA31 - 60 | 31 - 60 | 3 | X-RAY DIFFRACTION | 1 | AA61 - 90 | 61 - 90 | 4 | X-RAY DIFFRACTION | 1 | AA91 - 110 | 91 - 110 | 5 | X-RAY DIFFRACTION | 1 | AB117 - 196 | 1 - 80 | 6 | X-RAY DIFFRACTION | 1 | AB197 - 205 | 81 - 89 | | | | | | | | | | | | |
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