ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0005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 | SnB | | 位相決定 | BEAST | | 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: 1.65→20 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.953 / SU B: 4.765 / SU ML: 0.08 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.112 / ESU R Free: 0.113 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: The structure was refined also with CNS.
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.20309 | 2747 | 9.9 % | RANDOM |
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Rwork | 0.15604 | - | - | - |
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obs | 0.16092 | 25084 | 93.28 % | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 20.205 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.18 Å2 | 0 Å2 | -1.77 Å2 |
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2- | - | -1.43 Å2 | 0 Å2 |
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3- | - | - | -0.04 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.65→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2272 | 0 | 1 | 210 | 2483 |
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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_d0.025 | 0.022 | 2376 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 2118 | X-RAY DIFFRACTION | r_angle_refined_deg2.271 | 1.952 | 3248 | X-RAY DIFFRACTION | r_angle_other_deg1.125 | 3 | 4985 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg9.109 | 5 | 312 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg37.671 | 25.588 | 102 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg17.132 | 15 | 404 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.475 | 15 | 8 | X-RAY DIFFRACTION | r_chiral_restr0.165 | 0.2 | 363 | X-RAY DIFFRACTION | r_gen_planes_refined0.01 | 0.02 | 2663 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 445 | X-RAY DIFFRACTION | r_nbd_refined0.254 | 0.2 | 509 | X-RAY DIFFRACTION | r_nbd_other0.216 | 0.2 | 2343 | X-RAY DIFFRACTION | r_nbtor_refined0.192 | 0.2 | 1139 | X-RAY DIFFRACTION | r_nbtor_other0.095 | 0.2 | 1448 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.252 | 0.2 | 157 | 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_refined0.207 | 0.2 | 30 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.255 | 0.2 | 53 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.38 | 0.2 | 15 | 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_it1.656 | 1.5 | 1598 | X-RAY DIFFRACTION | r_mcbond_other0.449 | 1.5 | 610 | X-RAY DIFFRACTION | r_mcangle_it2.1 | 2 | 2423 | X-RAY DIFFRACTION | r_scbond_it3.291 | 3 | 1008 | X-RAY DIFFRACTION | r_scangle_it4.239 | 4.5 | 815 | 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: 1.65→1.739 Å / Total num. of bins used: 10
| Rfactor | 反射数 | %反射 |
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Rfree | 0.237 | 265 | - |
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Rwork | 0.195 | 2930 | - |
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obs | - | - | 74.56 % |
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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 | 18.5046 | 0.2294 | -23.4391 | 7.1429 | 6.4781 | 58.0334 | -0.1622 | 0.9529 | -0.3165 | -0.222 | -0.0971 | -1.1203 | 0.405 | -0.3492 | 0.2594 | -0.1395 | 0.1012 | -0.0972 | 0.1092 | 0.1415 | 0.1763 | 33.3802 | 2.027 | 16.9445 | 2 | 6.8367 | 0.1437 | 0.4989 | 3.4721 | 2.0112 | 6.7237 | 0.1276 | -0.1311 | -0.1605 | 0.6317 | -0.073 | -0.6572 | 0.253 | 0.3406 | -0.0547 | 0.1057 | -0.1071 | -0.2532 | -0.2625 | 0.1313 | -0.412 | 20.1597 | 10.1026 | 31.1317 | 3 | 5.3326 | 1.1768 | 2.0934 | 5.2274 | 0.6838 | 3.4458 | 0.1001 | -0.7485 | 0.2623 | 1.1615 | -0.2888 | -0.1916 | -0.2248 | -0.3155 | 0.1887 | 0.1491 | -0.1018 | 0.0165 | -0.0628 | -0.0423 | -0.3561 | 9.0711 | 16.0861 | 30.7058 | 4 | 2.8694 | 1.3373 | 1.0663 | 4.4909 | 0.4174 | 2.448 | 0.0987 | -0.4615 | 0.2709 | 0.5327 | -0.1958 | 0.4821 | -0.124 | -0.3947 | 0.0971 | -0.0627 | 0.006 | 0.1224 | 0.0449 | -0.0441 | -0.0672 | 0.8567 | 15.9205 | 21.2423 | 5 | 0.7018 | 0.5238 | 0.4859 | 4.0264 | 0.2525 | 1.4554 | 0.0226 | -0.0629 | 0.0657 | 0.0578 | -0.0405 | 0.3576 | -0.0706 | -0.14 | 0.0179 | -0.0826 | 0.0053 | 0.0133 | -0.0117 | 0.0048 | 0.0119 | 2.7058 | 11.3452 | 9.882 | 6 | 0.9939 | 0.2786 | 0.0135 | 4.8808 | -0.9501 | 0.6755 | 0.0375 | 0.074 | -0.0687 | -0.2337 | -0.0156 | 0.0348 | 0.0757 | 0.051 | -0.0219 | -0.0442 | 0.0018 | 0.024 | -0.0151 | -0.0122 | -0.0258 | 11.8294 | 4.4492 | 5.695 | 7 | 2.7705 | 0.77 | -0.1192 | 6.7015 | 0.1008 | 3.2935 | 0.0857 | -0.0524 | -0.345 | 0.1174 | -0.1098 | -0.6701 | 0.2131 | 0.2722 | 0.0241 | -0.1052 | 0.023 | 0.0195 | -0.0115 | 0.0238 | 0.0443 | 22.2785 | 1.3576 | 10.3151 | 8 | 2.2452 | 3.1295 | -0.8112 | 4.7678 | -1.9101 | 9.0716 | 0.0851 | 0.1366 | -0.1531 | 0.2749 | -0.1628 | -0.9076 | 0.2806 | 0.9253 | 0.0777 | -0.0671 | -0.0048 | -0.1237 | -0.0225 | 0.07 | 0.038 | 26.6769 | 5.6578 | 18.5274 |
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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 | AA2 - 8 | 2 - 8 | 2 | X-RAY DIFFRACTION | 2 | AA17 - 59 | 17 - 59 | 3 | X-RAY DIFFRACTION | 3 | AA60 - 101 | 60 - 101 | 4 | X-RAY DIFFRACTION | 4 | AA102 - 143 | 102 - 143 | 5 | X-RAY DIFFRACTION | 5 | AA144 - 185 | 144 - 185 | 6 | X-RAY DIFFRACTION | 6 | AA186 - 227 | 186 - 227 | 7 | X-RAY DIFFRACTION | 7 | AA228 - 269 | 228 - 269 | 8 | X-RAY DIFFRACTION | 8 | AA270 - 294 | 270 - 294 | | | | | | | | | | | | | | | | |
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