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-2000 | | データ削減 | HKL-2000 | | 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: 多波長異常分散 / 解像度: 2.005→45.04 Å / Cor.coef. Fo:Fc: 0.944 / Cor.coef. Fo:Fc free: 0.928 / SU B: 7.483 / SU ML: 0.114 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.205 / ESU R Free: 0.161 / 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 | 0.2159 | 279 | 4.5 % | RANDOM |
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Rwork | 0.18878 | - | - | - |
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all | 0.19016 | 5862 | - | - |
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obs | 0.19016 | 5862 | 96.59 % | - |
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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: 21.636 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.76 Å2 | 0 Å2 |
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3- | - | - | -1.76 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.005→45.04 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 651 | 0 | 10 | 87 | 748 |
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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_d0.018 | 0.022 | 692 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.682 | 1.984 | 939 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.655 | 5 | 89 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg31.694 | 21.515 | 33 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.536 | 15 | 115 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg13.3 | 15 | 13 | X-RAY DIFFRACTION | r_chiral_restr0.11 | 0.2 | 105 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 537 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.242 | 0.2 | 331 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.292 | 0.2 | 470 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.169 | 0.2 | 67 | 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_refined0.29 | 0.2 | 57 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.189 | 0.2 | 28 | 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_it0.99 | 1.5 | 455 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.394 | 2 | 713 | X-RAY DIFFRACTION | r_scbond_it2.933 | 3 | 266 | X-RAY DIFFRACTION | r_scangle_it4.778 | 4.5 | 225 | 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: 2.005→2.057 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.229 | 16 | - |
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Rwork | 0.167 | 323 | - |
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obs | - | - | 72.28 % |
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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 | 3.8123 | -0.8059 | -3.0249 | 1.3988 | 0.3212 | 4.1179 | -0.0729 | 0.1753 | -0.1311 | -0.0733 | 0.0086 | -0.0328 | -0.0176 | -0.0242 | 0.0642 | -0.0827 | -0.0127 | -0.0054 | -0.0724 | -0.0052 | -0.0774 | 31.993 | 43.537 | 34.832 | 2 | 0.6697 | 0.7078 | 1.0054 | 1.2597 | 0.5016 | 3.1555 | 0.041 | -0.0176 | -0.1221 | -0.2751 | -0.0127 | 0.13 | 0.1445 | -0.2816 | -0.0284 | -0.0591 | 0.0046 | 0.0028 | 0.0133 | -0.0188 | -0.0535 | 27.869 | 37.812 | 30.283 | 3 | 0.703 | -0.4518 | -0.3527 | 0.4382 | 0.0664 | 0.3509 | -0.0898 | -0.0204 | -0.1284 | -0.0205 | 0.0251 | 0.0602 | 0.0522 | 0.0159 | 0.0646 | -0.0608 | -0.0081 | 0.0058 | -0.0744 | -0.0011 | -0.0383 | 28.353 | 35.169 | 43.774 |
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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 - 27 | 1 - 27 | 2 | X-RAY DIFFRACTION | 2 | AA28 - 56 | 28 - 56 | 3 | X-RAY DIFFRACTION | 3 | AA57 - 85 | 57 - 85 | | | | | | |
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