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 | | モデル構築 | 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: 2.15→50 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.938 / SU B: 15.405 / SU ML: 0.175 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.278 / ESU R Free: 0.212 / 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 | 0.24632 | 695 | 5 % | RANDOM |
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Rwork | 0.20015 | - | - | - |
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all | 0.2024 | 13376 | - | - |
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obs | 0.2024 | 13376 | 99.83 % | - |
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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: 35.312 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.32 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.32 Å2 | 0 Å2 |
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3- | - | - | -4.64 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.15→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1795 | 0 | 5 | 144 | 1944 |
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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 | 0.021 | 1958 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.441 | 1.946 | 2669 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.647 | 5 | 256 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg31.847 | 23.491 | 106 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg19.484 | 15 | 306 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.478 | 15 | 22 | X-RAY DIFFRACTION | r_chiral_restr0.089 | 0.2 | 277 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.021 | 1598 | 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_it0.711 | 1.5 | 1233 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.272 | 2 | 1961 | X-RAY DIFFRACTION | r_scbond_it2.285 | 3 | 725 | X-RAY DIFFRACTION | r_scangle_it3.687 | 4.5 | 708 | 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: 2.15→2.206 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.331 | 47 | - |
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Rwork | 0.251 | 943 | - |
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obs | - | 990 | 99.8 % |
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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 | 1.1974 | 0.2339 | 0.2453 | 4.3382 | -0.8821 | 0.5282 | -0.0902 | -0.3782 | -0.0446 | 0.0522 | 0.0384 | -0.1078 | -0.0383 | 0.014 | 0.0519 | 0.0153 | 0.0487 | 0.0082 | 0.2276 | 0.048 | 0.0166 | 39.0773 | -5.2186 | 74.4081 | 2 | 1.8613 | -0.6796 | -0.8672 | 5.4199 | 2.1136 | 4.4541 | -0.0234 | -0.1385 | 0.2586 | -0.8718 | 0.1604 | 0.2131 | -0.5433 | 0.0219 | -0.1371 | 0.2 | -0.0197 | -0.0865 | 0.0652 | 0.036 | 0.134 | 35.0377 | 14.636 | 60.2997 | 3 | 2.4581 | -1.5086 | 1.8105 | 3.6703 | -4.2043 | 7.4151 | 0.2231 | -0.0569 | 0.0979 | -0.2122 | 0.146 | 0.3987 | -0.0087 | -0.5274 | -0.3691 | 0.0716 | 0.0782 | -0.0138 | 0.1638 | 0.0004 | 0.0831 | 26.3169 | 12.6578 | 75.8654 | 4 | 2.7544 | -0.3299 | -1.4869 | 2.1787 | 0.3074 | 4.5677 | -0.1658 | -0.2829 | 0.1835 | -0.1853 | 0.2656 | -0.2581 | -0.13 | 0.6982 | -0.0998 | 0.0428 | -0.023 | 0.0089 | 0.2005 | -0.0545 | 0.0403 | 47.6005 | 9.3913 | 67.451 | 5 | 7.9615 | 1.9845 | 1.2777 | 2.2292 | 3.3628 | 5.8122 | -0.0857 | -0.0465 | -0.4886 | 0.1145 | 0.1131 | -0.1501 | 0.3791 | 0.2233 | -0.0274 | 0.1319 | 0.0308 | 0.0479 | 0.0269 | 0.0094 | 0.0694 | 41.5212 | -4.0782 | 56.75 | 6 | 1.521 | 2.701 | -1.1007 | 5.5037 | -1.0751 | 2.0106 | -0.0565 | -0.1611 | 0.0539 | -0.0883 | -0.2921 | 0.4451 | 0.1496 | -0.081 | 0.3486 | 0.0406 | -0.0403 | 0.0011 | 0.2734 | 0.0793 | 0.2107 | 32.9239 | -11.9066 | 73.4281 | 7 | 5.5216 | -4.9002 | -5.2841 | 5.3195 | 3.4224 | 10.0721 | -0.1264 | -0.0141 | -0.5755 | 0.0748 | 0.034 | 0.449 | 0.7293 | -0.4376 | 0.0924 | 0.0985 | -0.0703 | -0.0775 | 0.0546 | 0.0629 | 0.1694 | 42.5849 | -29.9045 | 67.3728 |
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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 - 43 | 2 | X-RAY DIFFRACTION | 2 | A44 - 55 | 3 | X-RAY DIFFRACTION | 3 | A56 - 91 | 4 | X-RAY DIFFRACTION | 4 | A92 - 163 | 5 | X-RAY DIFFRACTION | 5 | A164 - 176 | 6 | X-RAY DIFFRACTION | 6 | A177 - 211 | 7 | X-RAY DIFFRACTION | 7 | A212 - 220 | | | | | | | |
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