ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (PHENIX.REFINE)精密化 | XDS | | データ削減 | XDS | | データスケーリング | MOLREP | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 2TRX 解像度: 1.65→48.449 Å / SU ML: 0.2 / σ(F): 0 / 位相誤差: 21.86 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2198 | 1018 | 5 % |
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Rwork | 0.1819 | - | - |
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obs | 0.1839 | 20541 | 96.64 % |
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溶媒の処理 | 減衰半径: 0.61 Å / VDWプローブ半径: 0.9 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 50.542 Å2 / ksol: 0.366 e/Å3 |
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原子変位パラメータ | Biso mean: 21.8 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.3494 Å2 | 0 Å2 | 1.2014 Å2 |
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2- | - | -0.0228 Å2 | 0 Å2 |
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3- | - | - | 0.3721 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.65→48.449 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1668 | 0 | 1 | 261 | 1930 |
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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 | 1920 | X-RAY DIFFRACTION | f_angle_d0.973 | 2649 | X-RAY DIFFRACTION | f_dihedral_angle_d11.588 | 797 | X-RAY DIFFRACTION | f_chiral_restr0.069 | 305 | X-RAY DIFFRACTION | f_plane_restr0.005 | 348 | | | | | |
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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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1.6501-1.7371 | 0.2855 | 140 | 0.2459 | 2617 | X-RAY DIFFRACTION | 92 | 1.7371-1.8459 | 0.2591 | 135 | 0.2158 | 2702 | X-RAY DIFFRACTION | 94 | 1.8459-1.9884 | 0.2356 | 140 | 0.193 | 2723 | X-RAY DIFFRACTION | 96 | 1.9884-2.1885 | 0.2298 | 152 | 0.1828 | 2814 | X-RAY DIFFRACTION | 98 | 2.1885-2.5052 | 0.2191 | 137 | 0.1882 | 2855 | X-RAY DIFFRACTION | 98 | 2.5052-3.1562 | 0.2167 | 159 | 0.1768 | 2865 | X-RAY DIFFRACTION | 99 | 3.1562-48.4698 | 0.1937 | 155 | 0.1618 | 2947 | X-RAY DIFFRACTION | 99 |
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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 | 0.8725 | -0.2968 | -0.5837 | 0.5496 | -0.1848 | 1.4701 | -0.0132 | 0.022 | -0.0299 | -0.004 | 0.0245 | 0.1241 | 0.0371 | -0.0492 | 0.0106 | 0.063 | -0.0078 | 0.0191 | 0.0355 | -0.0036 | 0.0476 | -11.8252 | 3.5179 | 12.7424 | 2 | 0.5926 | -0.0607 | -0.5952 | 0.433 | -0.13 | 1.0089 | -0.0593 | 0.0059 | -0.0697 | 0.1001 | -0.0051 | 0.0436 | 0.1516 | -0.0067 | 0.0236 | 0.1704 | 0.0128 | 0.0532 | 0.0439 | -0.0061 | 0.0867 | -4.8234 | -9.1215 | 9.5901 | 3 | 0.8181 | 0.107 | -0.4151 | 0.4919 | -0.275 | 1.5152 | 0.013 | -0.06 | 0.0776 | 0.0081 | -0.0426 | -0.0064 | 0.0617 | 0.1457 | 0.0011 | 0.0654 | -0.0083 | 0.017 | 0.0616 | -0.0037 | 0.0398 | -4.4631 | 3.4114 | 13.3484 | 4 | 0.6056 | 0.0469 | -0.3806 | 1.0682 | -1.1631 | 1.4515 | 0.0081 | -0.1727 | -0.0476 | 0.1482 | -0.0733 | -0.0915 | -0.032 | 0.1689 | 0.0651 | 0.1692 | 0.0683 | -0.0142 | 0.2578 | 0.062 | 0.0811 | 2.3778 | -5.0727 | 22.1717 | 5 | 0.6135 | 0.5974 | -0.025 | 1.6799 | 0.4 | 0.2181 | 0.0211 | 0.0794 | -0.1313 | 0.0291 | 0.0056 | 0.003 | 0.0355 | -0.0091 | -0.0156 | 0.0909 | -0.0265 | -0.0778 | 0.1524 | 0.0709 | 0.3276 | -42.7247 | 2.1367 | 9.2541 | 6 | 1.0236 | -0.2016 | 0.2996 | 0.321 | 0.0608 | 0.5103 | -0.0642 | -0.1105 | -0.1075 | 0.021 | 0.0333 | 0.1871 | -0.0032 | -0.1298 | 0.0321 | 0.0539 | 0.0032 | -0.0193 | 0.1689 | 0.1092 | 0.2902 | -37.4094 | 2.9859 | 13.3647 | 7 | 1.3221 | 0.1162 | -0.6797 | 0.6398 | -0.6918 | 1.536 | 0.0108 | -0.027 | -0.2285 | -0.1103 | 0.0706 | 0.2913 | 0.1347 | -0.0481 | -0.0485 | 0.1664 | -0.0104 | -0.0742 | 0.1022 | 0.0392 | 0.3205 | -29.8393 | -7.9127 | 9.3983 | 8 | 0.5945 | -0.0707 | 0.0758 | 0.2625 | -0.011 | 0.2446 | -0.0925 | -0.1011 | 0.0276 | 0.0175 | 0.0753 | 0.1338 | -0.0121 | -0.0271 | -0.0367 | 0.056 | 0.0043 | -0.0375 | 0.128 | 0.1137 | 0.2289 | -32.3762 | 4.6286 | 13.4407 | 9 | 0.074 | 0.0872 | 0.0797 | 0.609 | -0.3805 | 0.5306 | -0.03 | -0.1251 | -0.0575 | 0.0735 | 0.1309 | 0.1529 | -0.0114 | -0.1534 | -0.06 | 0.194 | 0.0831 | 0.0431 | 0.1939 | 0.1261 | 0.1687 | -24.99 | -3.863 | 21.9012 |
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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 (RESSEQ 2:31)2 | X-RAY DIFFRACTION | 2 | CHAIN A AND (RESSEQ 32:47)3 | X-RAY DIFFRACTION | 3 | CHAIN A AND (RESSEQ 48:94)4 | X-RAY DIFFRACTION | 4 | CHAIN A AND (RESSEQ 95:106)5 | X-RAY DIFFRACTION | 5 | CHAIN B AND (RESSEQ 2:10)6 | X-RAY DIFFRACTION | 6 | CHAIN B AND (RESSEQ 11:31)7 | X-RAY DIFFRACTION | 7 | CHAIN B AND (RESSEQ 32:47)8 | X-RAY DIFFRACTION | 8 | CHAIN B AND (RESSEQ 48:94)9 | X-RAY DIFFRACTION | 9 | CHAIN B AND (RESSEQ 95:106) | | | | | | | | |
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