ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.20.1_4487: ???)精密化 | XSCALE | | データスケーリング | XDS | | データ削減 | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: フーリエ合成 / 解像度: 2.15→45.58 Å / SU ML: 0.3 / 交差検証法: THROUGHOUT / σ(F): 1.04 / 位相誤差: 37.75 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2774 | 1801 | 4.99 % |
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Rwork | 0.24 | - | - |
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obs | 0.2418 | 36122 | 99.63 % |
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溶媒の処理 | 減衰半径: 0.6 Å / VDWプローブ半径: 1 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: 2.15→45.58 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2320 | 0 | 12 | 77 | 2409 |
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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_d0.002 | | X-RAY DIFFRACTION | f_angle_d0.422 | | X-RAY DIFFRACTION | f_dihedral_angle_d10.655 | 899 | X-RAY DIFFRACTION | f_chiral_restr0.045 | 387 | X-RAY DIFFRACTION | f_plane_restr0.003 | 416 | | | | | |
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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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2.15-2.21 | 0.4832 | 126 | 0.4334 | 2629 | X-RAY DIFFRACTION | 99 | 2.21-2.27 | 0.4667 | 139 | 0.398 | 2640 | X-RAY DIFFRACTION | 100 | 2.27-2.35 | 0.4956 | 132 | 0.389 | 2640 | X-RAY DIFFRACTION | 100 | 2.35-2.43 | 0.3578 | 144 | 0.3304 | 2649 | X-RAY DIFFRACTION | 100 | 2.43-2.53 | 0.305 | 152 | 0.2824 | 2607 | X-RAY DIFFRACTION | 100 | 2.53-2.64 | 0.3214 | 130 | 0.2827 | 2672 | X-RAY DIFFRACTION | 100 | 2.64-2.78 | 0.323 | 145 | 0.2718 | 2650 | X-RAY DIFFRACTION | 100 | 2.78-2.96 | 0.3586 | 136 | 0.2648 | 2659 | X-RAY DIFFRACTION | 100 | 2.96-3.19 | 0.2839 | 137 | 0.2324 | 2649 | X-RAY DIFFRACTION | 100 | 3.19-3.51 | 0.3026 | 135 | 0.2121 | 2643 | X-RAY DIFFRACTION | 100 | 3.51-4.01 | 0.2345 | 141 | 0.1957 | 2615 | X-RAY DIFFRACTION | 99 | 4.01-5.05 | 0.1886 | 145 | 0.184 | 2622 | X-RAY DIFFRACTION | 99 | 5.06-45.58 | 0.2128 | 139 | 0.1989 | 2646 | 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 | 3.1051 | 0.0138 | 0.6682 | 0.7718 | -0.1686 | 3.2263 | 0.1786 | -0.2511 | -0.1117 | 0.722 | -0.0768 | -0.0692 | 0.1437 | -0.352 | 0.0434 | 1.3441 | -0.0158 | -0.0309 | 0.307 | 0.002 | 0.31 | -23.214 | -1.1576 | -4.2182 | 2 | 0.569 | -0.2829 | -0.0232 | 5.1762 | -0.2795 | 1.5297 | -0.0341 | 0.0566 | 0.0071 | -0.1512 | 0.0829 | -0.2882 | -0.2149 | -0.0241 | -0.0535 | 0.8987 | 0.0295 | -0.012 | 0.2076 | -0.0265 | 0.2464 | -18.8005 | 3.8379 | -17.3024 | 3 | 1.7221 | 2.3927 | -0.6445 | 3.7472 | -0.5619 | 0.9576 | 0.0552 | -0.1397 | -0.0121 | 0.5148 | -0.2093 | 0.1192 | -0.1539 | -0.0659 | -0.0192 | 1.3369 | 0.0568 | 0.0111 | 0.3037 | 0.0044 | 0.4106 | -23.4305 | 11.3902 | -5.1747 | 4 | 7.7294 | -0.4386 | 3.4083 | 4.2359 | -0.1841 | 3.8627 | -0.6362 | 0.6531 | 0.1701 | -0.4823 | 0.1781 | 0.3327 | -0.3027 | 0.1928 | 0.4474 | 1.0843 | -0.0502 | 0.116 | 0.2672 | 0.0272 | 0.3457 | -16.6928 | -21.9192 | -26.0569 | 5 | 4.891 | -0.9321 | 0.7824 | 3.4561 | 0.2008 | 2.6709 | 0.0924 | -0.5632 | -0.3228 | 0.5329 | 0.0392 | 0.1982 | 0.1514 | -0.3255 | -0.1606 | 0.9772 | -0.0769 | 0.0223 | 0.2998 | 0.0339 | 0.3021 | -21.7345 | -27.0074 | -12.7202 | 6 | 2.5065 | -0.209 | 1.0563 | 4.1719 | 2.331 | 2.1327 | -0.0647 | -0.22 | -0.1799 | 0.5305 | 0.1778 | -0.4308 | 0.2732 | -0.0592 | -0.0884 | 1.0322 | -0.0117 | 0.0135 | 0.2029 | -0.0269 | 0.3547 | -17.5195 | -15.8652 | -12.8248 | 7 | 1.3362 | -1.4561 | -0.222 | 3.5917 | -0.3166 | 0.8694 | -0.2278 | -0.1676 | -0.0866 | 0.5641 | 0.2261 | -0.0337 | -0.0776 | 0.0688 | -0.0409 | 1.0367 | -0.0313 | -0.0173 | 0.2932 | 0.0146 | 0.2435 | -16.4812 | -30.3114 | -8.9454 | 8 | 5.7772 | -0.0117 | -1.1723 | 5.6464 | -1.1237 | 2.2281 | -0.2155 | -0.3158 | -0.0197 | 0.3298 | 0.2414 | -0.4065 | 0.1992 | -0.0639 | 0.0593 | 0.9248 | -0.0898 | -0.0741 | 0.2377 | 0.0357 | 0.2382 | -12.583 | -30.4369 | -15.4692 | 9 | 3.0134 | 0.0148 | -0.2238 | 2.8055 | -2.2504 | 1.8343 | -0.2237 | 0.3295 | -0.1928 | -0.432 | 0.0442 | -0.1942 | 0.5003 | 0.0043 | 0.1234 | 1.1246 | 0.0229 | -0.061 | 0.2429 | -0.0318 | 0.3174 | -14.694 | -34.5153 | -23.7998 |
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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 5 through 26 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 27 through 132 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 133 through 155 )4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 5 through 26 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 27 through 44 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 45 through 73 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 74 through 113 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 114 through 132 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 133 through 155 ) | | | | | | | | |
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