ソフトウェア | 名称 | バージョン | 分類 |
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SBC-Collect | | データ収集 | HKL-3000 | | 位相決定 | MLPHARE | | 位相決定 | 直接法 | | モデル構築 | SHELXD | | 位相決定 | RESOLVE | | モデル構築 | ARP/wARP | COOTモデル構築 | REFMAC | 5.5.0054精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | 直接法 | | 位相決定 | RESOLVE | | 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: 2.1→50 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.965 / SU B: 9.053 / SU ML: 0.108 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.165 / ESU R Free: 0.139 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 | 0.19826 | 505 | 4.8 % | RANDOM |
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Rwork | 0.17909 | - | - | - |
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all | 0.18003 | 10584 | - | - |
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obs | 0.18003 | 10584 | 98.79 % | - |
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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: 31.107 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.08 Å2 | -0.04 Å2 | 0 Å2 |
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2- | - | -0.08 Å2 | 0 Å2 |
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3- | - | - | 0.12 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.1→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 947 | 0 | 7 | 65 | 1019 |
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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_d0.015 | 0.022 | 1028 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.404 | 1.995 | 1398 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.443 | 5 | 132 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg39.235 | 25.217 | 46 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.198 | 15 | 188 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.691 | 15 | 6 | X-RAY DIFFRACTION | r_chiral_restr0.089 | 0.2 | 158 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.021 | 783 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined | | | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined | | | 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_refined | | | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined | | | 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_it0.718 | 1.5 | 638 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.264 | 2 | 1046 | X-RAY DIFFRACTION | r_scbond_it2.036 | 3 | 390 | X-RAY DIFFRACTION | r_scangle_it3.082 | 4.5 | 352 | 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: 2.103→2.158 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.258 | 47 | - |
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Rwork | 0.179 | 742 | - |
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obs | - | 789 | 100 % |
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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 | 4.8684 | 0.3587 | 0.4872 | 3.3456 | -0.2541 | 3.528 | 0.0337 | -0.1932 | -0.0055 | -0.2151 | -0.0922 | -0.2099 | -0.0821 | 0.2359 | 0.0585 | 0.0186 | -0.005 | 0.0092 | 0.0298 | 0.0168 | 0.0478 | 54.6596 | 18.4727 | 4.2521 | 2 | 4.5928 | 0.3582 | -0.4994 | 4.794 | 0.4625 | 4.3565 | 0.1672 | -0.386 | -0.396 | -0.0984 | -0.0997 | -0.0453 | 0.2301 | 0.0988 | -0.0675 | 0.0275 | -0.0073 | -0.0118 | 0.0349 | 0.0355 | 0.0642 | 51.6485 | 14.9523 | 6.8455 | 3 | 3.998 | 0.0089 | 1.2581 | 5.8176 | -2.1892 | 4.5255 | 0.1229 | -0.0136 | 0.4133 | 0.0517 | -0.0265 | 0.2231 | -0.5542 | -0.3603 | -0.0964 | 0.1285 | 0.0829 | 0.0038 | 0.0763 | -0.0085 | 0.1116 | 43.8915 | 28.0312 | 1.4194 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A1 - 11 | 2 | X-RAY DIFFRACTION | 1 | A29 - 35 | 3 | X-RAY DIFFRACTION | 1 | A44 - 50 | 4 | X-RAY DIFFRACTION | 1 | A51 - 64 | 5 | X-RAY DIFFRACTION | 1 | A108 - 119 | 6 | X-RAY DIFFRACTION | 2 | A12 - 28 | 7 | X-RAY DIFFRACTION | 2 | A36 - 43 | 8 | X-RAY DIFFRACTION | 2 | A80 - 88 | 9 | X-RAY DIFFRACTION | 2 | A103 - 107 | 10 | X-RAY DIFFRACTION | 3 | A65 - 79 | 11 | X-RAY DIFFRACTION | 3 | A89 - 102 | | | | | | | | | | | |
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