ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.13_2998: ???)精密化 | XDS | | データ削減 | STARANISO | | データスケーリング | MoRDa | | 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: 1.74→59.683 Å / SU ML: 0.2 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 29.4
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2286 | 1788 | 5.09 % |
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Rwork | 0.1912 | - | - |
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obs | 0.1931 | 35122 | 62.41 % |
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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 |
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精密化ステップ | サイクル: LAST / 解像度: 1.74→59.683 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3883 | 0 | 3 | 173 | 4059 |
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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_d0.005 | 3977 | X-RAY DIFFRACTION | f_angle_d0.654 | 5413 | X-RAY DIFFRACTION | f_dihedral_angle_d5.027 | 3307 | X-RAY DIFFRACTION | f_chiral_restr0.047 | 613 | X-RAY DIFFRACTION | f_plane_restr0.004 | 732 | | | | | |
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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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1.7403-1.7874 | 0.2441 | 8 | 0.2624 | 97 | X-RAY DIFFRACTION | 2 | 1.7874-1.84 | 0.4158 | 10 | 0.3379 | 302 | X-RAY DIFFRACTION | 7 | 1.84-1.8994 | 0.3177 | 30 | 0.2823 | 597 | X-RAY DIFFRACTION | 15 | 1.8994-1.9673 | 0.2546 | 40 | 0.2659 | 1046 | X-RAY DIFFRACTION | 26 | 1.9673-2.046 | 0.3204 | 80 | 0.2442 | 1621 | X-RAY DIFFRACTION | 40 | 2.046-2.1391 | 0.2878 | 149 | 0.2514 | 2394 | X-RAY DIFFRACTION | 60 | 2.1391-2.2519 | 0.2828 | 170 | 0.2318 | 3071 | X-RAY DIFFRACTION | 75 | 2.2519-2.393 | 0.2592 | 175 | 0.2224 | 3489 | X-RAY DIFFRACTION | 85 | 2.393-2.5778 | 0.2633 | 213 | 0.2271 | 3955 | X-RAY DIFFRACTION | 96 | 2.5778-2.8372 | 0.2623 | 210 | 0.2272 | 4133 | X-RAY DIFFRACTION | 100 | 2.8372-3.2477 | 0.239 | 247 | 0.2065 | 4107 | X-RAY DIFFRACTION | 100 | 3.2477-4.0917 | 0.2248 | 220 | 0.1671 | 4175 | X-RAY DIFFRACTION | 100 | 4.0917-59.7183 | 0.1671 | 236 | 0.1423 | 4347 | 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 | 0.0852 | 0.3433 | -0.2193 | 3.7039 | -2.9142 | 2.7165 | -0 | -0.0976 | 0.0177 | 0.3312 | -0.0243 | 0.079 | 0.0669 | -0.0703 | 0.0264 | 0.1903 | 0.0412 | -0.0086 | 0.2849 | -0.004 | 0.2594 | 90.6513 | -19.1138 | -4.3122 | 2 | 2.3648 | -0.7123 | -1.2066 | 0.8331 | 0.6814 | 1.6803 | -0.0026 | -0.2984 | 0.0053 | 0.0512 | 0.0481 | 0.0496 | 0.0299 | 0.1812 | -0.0334 | 0.119 | -0.0017 | -0.0225 | 0.1651 | 0.0046 | 0.1133 | 70.823 | -1.283 | -4.6675 | 3 | 2.3604 | 0.5673 | -0.5637 | 1.0148 | 0.4471 | 2.5657 | -0.0687 | 0.0503 | 0.0836 | 0.1254 | -0.0801 | 0.2172 | 0.036 | -0.3743 | 0.1409 | 0.1392 | 0.0146 | 0.0143 | 0.104 | -0.0104 | 0.1679 | 71.5225 | -46.0356 | 0.3967 | 4 | 4.4621 | -0.5525 | 0.4208 | 4.4009 | -0.1333 | 3.0772 | 0.0514 | -0.4433 | 0.7635 | 0.3587 | 0.088 | -0.1435 | -0.4501 | 0.3754 | -0.1344 | 0.2473 | -0.054 | 0.0176 | 0.3668 | -0.0994 | 0.2896 | 62.496 | -26.8326 | 19.3062 | 5 | 3.0022 | 0.3934 | 0.1957 | 1.6395 | 0.4958 | 2.8295 | -0.0282 | -0.0697 | 0.1395 | 0.1225 | -0.0262 | 0.1088 | -0.2145 | -0.0142 | 0.0439 | 0.1037 | 0.0196 | 0.0055 | 0.0958 | 0.0203 | 0.112 | 80.4924 | -42.6833 | 0.9421 |
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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 2 through 21 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 22 through 266 )3 | X-RAY DIFFRACTION | 3 | chain 'E' and (resid 12 through 117 )4 | X-RAY DIFFRACTION | 4 | chain 'E' and (resid 118 through 192 )5 | X-RAY DIFFRACTION | 5 | chain 'E' and (resid 193 through 265 ) | | | | |
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