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 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.6→42.14 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.943 / SU B: 3.563 / SU ML: 0.063 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.102 / ESU R Free: 0.101 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 | 0.22619 | 1467 | 5.1 % | RANDOM |
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Rwork | 0.19074 | - | - | - |
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all | 0.19249 | 27372 | - | - |
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obs | 0.19249 | 27372 | 99.58 % | - |
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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: 23.044 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.04 Å2 | 0 Å2 | 0.16 Å2 |
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2- | - | -0.2 Å2 | 0 Å2 |
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3- | - | - | 0.24 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.6→42.14 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1804 | 0 | 8 | 231 | 2043 |
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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_d0.01 | 0.022 | 1861 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 6 | X-RAY DIFFRACTION | r_angle_refined_deg1.236 | 1.953 | 2503 | X-RAY DIFFRACTION | r_angle_other_deg0.189 | 3 | 12 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.495 | 5 | 215 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg37.483 | 24.608 | 102 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.632 | 15 | 337 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.907 | 15 | 10 | X-RAY DIFFRACTION | r_chiral_restr0.09 | 0.2 | 261 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 1431 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.212 | 0.2 | 874 | X-RAY DIFFRACTION | r_nbd_other0.09 | 0.2 | 7 | X-RAY DIFFRACTION | r_nbtor_refined0.308 | 0.2 | 1297 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.128 | 0.2 | 169 | 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_refined0.187 | 0.2 | 77 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.169 | 0.2 | 30 | 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_it0.822 | 1.5 | 1103 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.271 | 2 | 1739 | X-RAY DIFFRACTION | r_scbond_it1.922 | 3 | 872 | X-RAY DIFFRACTION | r_scangle_it2.996 | 4.5 | 764 | 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: 1.6→1.64 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.298 | 114 | - |
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Rwork | 0.276 | 1947 | - |
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obs | - | 2061 | 97.59 % |
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精密化 TLS | 手法: refined / Origin x: 10.569 Å / Origin y: 28.729 Å / Origin z: 29.342 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.091 Å2 | -0.0032 Å2 | 0.0146 Å2 | - | -0.0991 Å2 | 0.005 Å2 | - | - | -0.062 Å2 |
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L | 2.1027 °2 | 0.075 °2 | 0.0828 °2 | - | 1.5938 °2 | 0.1127 °2 | - | - | 1.1653 °2 |
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S | 0.0002 Å ° | -0.0713 Å ° | -0.0572 Å ° | 0.0096 Å ° | -0.0063 Å ° | 0.0503 Å ° | -0.0412 Å ° | 0.0125 Å ° | 0.0061 Å ° |
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