ソフトウェア | 名称 | バージョン | 分類 |
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Blu-Ice | Maxデータ収集 | HKL-3000 | | 位相決定 | REFMAC | 5.7.0029精密化 | HKL-3000 | | データ削減 | HKL-3000 | | 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→28.81 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.958 / SU B: 3.438 / SU ML: 0.061 / Isotropic thermal model: ISOTROPIC / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.088 / ESU R Free: 0.085 / 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 | 0.20144 | 3553 | 5.1 % | RANDOM |
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Rwork | 0.17913 | - | - | - |
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obs | 0.18025 | 66760 | 99.71 % | - |
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all | - | 66760 | - | - |
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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: 32.492 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.29 Å2 | 0 Å2 | -0 Å2 |
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2- | - | 0.24 Å2 | -0 Å2 |
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3- | - | - | -2.53 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.2 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.6→28.81 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3929 | 0 | 72 | 369 | 4370 |
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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_d0.014 | 0.019 | 4173 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 3952 | X-RAY DIFFRACTION | r_angle_refined_deg1.861 | 1.981 | 5663 | X-RAY DIFFRACTION | r_angle_other_deg0.841 | 3 | 9057 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg3.423 | 5 | 506 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg32.119 | 23.725 | 204 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg10.75 | 15 | 647 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg10.806 | 15 | 33 | X-RAY DIFFRACTION | r_chiral_restr0.118 | 0.2 | 610 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 4767 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 1014 | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.599→1.641 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.27 | 281 | - |
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Rwork | 0.227 | 4796 | - |
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obs | - | - | 98.91 % |
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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 | 1.4422 | -0.154 | 2.105 | 0.2069 | -1.7268 | 18.698 | 0.1577 | -0.183 | -0.2655 | -0.1236 | -0.0416 | 0.0012 | 0.2809 | 0.9111 | -0.1161 | 0.3484 | 0.0311 | 0.0085 | 0.2982 | 0.05 | 0.2947 | 27.9923 | -8.3023 | 31.491 | 2 | 1.4913 | 0.2027 | 1.2505 | 0.4601 | -0.098 | 1.2714 | 0.1205 | -0.3666 | -0.2307 | 0.1099 | 0.0711 | 0.0629 | 0.1654 | -0.4095 | -0.1916 | 0.2927 | -0.0321 | 0.0787 | 0.2925 | 0.0731 | 0.2774 | 10.7528 | 1.8522 | 25.2183 | 3 | 3.8792 | -0.705 | -0.09 | 2.4464 | 1.2912 | 5.2788 | -0.1095 | -0.3112 | -0.9206 | 0.279 | 0.1093 | 0.2367 | 0.7797 | -0.3426 | 0.0002 | 0.2636 | -0.14 | 0.0633 | 0.1457 | 0.1122 | 0.4521 | 5.212 | -8.1552 | 17.8837 | 4 | 1.4993 | -0.0047 | 0.2507 | 0.7225 | -0.0248 | 0.9637 | -0.0329 | -0.1022 | -0.2031 | 0.0422 | 0.0549 | 0.1166 | 0.1053 | -0.2106 | -0.022 | 0.0221 | -0.0098 | 0.0025 | 0.1024 | 0.0139 | 0.0909 | 12.6593 | 7.65 | 11.5785 | 5 | 0.811 | -0.1553 | 0.538 | 0.5323 | -0.0352 | 1.4586 | -0.0643 | -0.0618 | -0.0921 | 0.0819 | 0.0441 | 0.0707 | 0.0994 | -0.1435 | 0.0202 | 0.043 | 0.0187 | 0.0074 | 0.0758 | 0.0049 | 0.1011 | 20.4005 | 10.646 | 18.8296 | 6 | 3.5362 | 0.8559 | -1.3082 | 0.2315 | -0.5233 | 2.287 | -0.136 | -0.283 | -0.4404 | -0.0545 | -0.0789 | -0.1206 | 0.2213 | 0.2121 | 0.2149 | 0.0593 | 0.0391 | 0.0264 | 0.1315 | 0.0135 | 0.1612 | 52.2696 | 12.6736 | 3.106 | 7 | 1.1328 | 0.0722 | -1.8798 | 0.433 | 1.1036 | 6.6202 | 0.4705 | -0.049 | 0.2319 | -0.2953 | 0.0984 | -0.042 | -1.7158 | 0.3946 | -0.5689 | 0.4717 | -0.1043 | 0.1583 | 0.0741 | -0.0267 | 0.1583 | 41.7942 | 37.8306 | 8.8563 | 8 | 5.2364 | 0.2946 | -0.7265 | 3.6151 | 0.1516 | 3.5084 | 0.5271 | -0.2127 | 0.2843 | -0.3348 | -0.0331 | -0.3731 | -1.0086 | 0.9483 | -0.494 | 0.4095 | -0.3155 | 0.2076 | 0.2999 | -0.1115 | 0.2101 | 51.7921 | 44.0135 | 16.1393 | 9 | 0.4918 | -0.5207 | -0.6648 | 1.525 | 1.796 | 2.7871 | 0.2026 | -0.1017 | 0.1209 | -0.4704 | 0.0653 | -0.2588 | -0.7349 | 0.2554 | -0.2679 | 0.2071 | -0.0609 | 0.0593 | 0.0859 | -0.0423 | 0.1194 | 36.7433 | 35.1483 | 22.6869 | 10 | 0.6245 | -0.1415 | -0.6491 | 0.529 | 0.8017 | 2.7266 | 0.0703 | 0.0171 | 0.0773 | -0.1001 | -0.0425 | -0.0435 | -0.3751 | -0.0145 | -0.0279 | 0.0605 | 0.0186 | -0.0008 | 0.0652 | -0.0169 | 0.1071 | 34.089 | 26.8487 | 14.6255 |
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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 | A8 - 20 | 2 | X-RAY DIFFRACTION | 2 | A21 - 59 | 3 | X-RAY DIFFRACTION | 3 | A60 - 107 | 4 | X-RAY DIFFRACTION | 4 | A108 - 173 | 5 | X-RAY DIFFRACTION | 5 | A174 - 256 | 6 | X-RAY DIFFRACTION | 6 | B1 - 20 | 7 | X-RAY DIFFRACTION | 7 | B21 - 59 | 8 | X-RAY DIFFRACTION | 8 | B60 - 107 | 9 | X-RAY DIFFRACTION | 9 | B108 - 172 | 10 | X-RAY DIFFRACTION | 10 | B181 - 255 | | | | | | | | | | |
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