ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.14_3260: ???)精密化 | XDS | | データ削減 | XDS | | データスケーリング | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.5→34.881 Å / SU ML: 0.16 / 交差検証法: FREE R-VALUE / σ(F): 1.38 / 位相誤差: 21.44 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2141 | 1759 | 10.08 % |
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Rwork | 0.1995 | - | - |
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obs | 0.201 | 17449 | 99.93 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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精密化ステップ | サイクル: LAST / 解像度: 1.5→34.881 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 384 | 0 | 0 | 51 | 435 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.007 | 388 | X-RAY DIFFRACTION | f_angle_d1.13 | 522 | X-RAY DIFFRACTION | f_dihedral_angle_d24.398 | 154 | X-RAY DIFFRACTION | f_chiral_restr0.64 | 64 | X-RAY DIFFRACTION | f_plane_restr0.005 | 66 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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1.5001-1.5406 | 0.3031 | 131 | 0.2394 | 1199 | X-RAY DIFFRACTION | 100 | 1.5406-1.5859 | 0.2672 | 138 | 0.2415 | 1201 | X-RAY DIFFRACTION | 100 | 1.5859-1.6371 | 0.2338 | 140 | 0.2408 | 1198 | X-RAY DIFFRACTION | 100 | 1.6371-1.6956 | 0.2832 | 130 | 0.2402 | 1232 | X-RAY DIFFRACTION | 100 | 1.6956-1.7635 | 0.3046 | 135 | 0.2395 | 1193 | X-RAY DIFFRACTION | 100 | 1.7635-1.8438 | 0.2955 | 135 | 0.2395 | 1227 | X-RAY DIFFRACTION | 100 | 1.8438-1.941 | 0.1987 | 132 | 0.2189 | 1206 | X-RAY DIFFRACTION | 100 | 1.941-2.0626 | 0.2152 | 133 | 0.2061 | 1200 | X-RAY DIFFRACTION | 100 | 2.0626-2.2218 | 0.1789 | 139 | 0.1957 | 1215 | X-RAY DIFFRACTION | 100 | 2.2218-2.4454 | 0.2022 | 136 | 0.1938 | 1183 | X-RAY DIFFRACTION | 100 | 2.4454-2.7991 | 0.2637 | 140 | 0.2108 | 1212 | X-RAY DIFFRACTION | 100 | 2.7991-3.526 | 0.2001 | 136 | 0.1954 | 1206 | X-RAY DIFFRACTION | 100 | 3.526-34.881 | 0.1926 | 134 | 0.1795 | 1218 | X-RAY DIFFRACTION | 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 | 3.3652 | 1.8186 | -0.1976 | 8.7912 | -4.8653 | 4.1036 | -0.1243 | 0.2104 | -0.027 | -0.266 | -0.0464 | -0.2643 | 0.2502 | 0.229 | 0.2253 | 0.2471 | 0.0001 | 0.0227 | 0.1892 | -0.047 | 0.1885 | -7.2914 | 6.03 | 8.4161 | 2 | 4.0843 | 3.6923 | -2.2841 | 7.7151 | -4.7747 | 5.2964 | -0.0204 | 0.1015 | 0.2558 | 0.3891 | 0.1566 | 0.3784 | -0.1137 | -0.3083 | -0.2142 | 0.254 | -0.0045 | 0.0109 | 0.1929 | -0.0424 | 0.2421 | -13.4868 | 5.8317 | 14.2418 | 3 | 4.8298 | 1.9838 | 2.8593 | 3.1489 | 1.6163 | 8.0745 | -0.0445 | 0.2671 | -0.2791 | -0.1355 | 0.1293 | -0.248 | 0.4533 | 0.5198 | -0.0526 | 0.2086 | 0.0416 | 0.0202 | 0.1952 | -0.0345 | 0.2309 | -3.6016 | 1.7574 | 11.724 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 6 through 24 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 25 through 39 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 40 through 55 ) | | |
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