ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.17.1_3660精密化 | HKL-2000 | | データスケーリング | CNS | | 位相決定 | HKL-2000 | | データ削減 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 7X4A 解像度: 1.75→26.98 Å / SU ML: 0.17 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 21.2597 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1985 | 1479 | 5.02 % |
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Rwork | 0.168 | 27966 | - |
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obs | 0.1695 | 29445 | 96.88 % |
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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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原子変位パラメータ | Biso mean: 22.08 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.75→26.98 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2514 | 0 | 10 | 418 | 2942 |
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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_d0.0043 | 2595 | X-RAY DIFFRACTION | f_angle_d0.6526 | 3522 | X-RAY DIFFRACTION | f_chiral_restr0.0494 | 381 | X-RAY DIFFRACTION | f_plane_restr0.0036 | 454 | X-RAY DIFFRACTION | f_dihedral_angle_d17.4408 | 935 | | | | | |
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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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1.75-1.81 | 0.2294 | 142 | 0.1793 | 2532 | X-RAY DIFFRACTION | 96.53 | 1.81-1.87 | 0.2 | 128 | 0.1687 | 2533 | X-RAY DIFFRACTION | 97.58 | 1.87-1.94 | 0.2131 | 121 | 0.1636 | 2536 | X-RAY DIFFRACTION | 97.54 | 1.94-2.03 | 0.2375 | 116 | 0.1725 | 2565 | X-RAY DIFFRACTION | 97.17 | 2.03-2.14 | 0.2164 | 137 | 0.1763 | 2543 | X-RAY DIFFRACTION | 97.21 | 2.14-2.27 | 0.2592 | 132 | 0.1935 | 2547 | X-RAY DIFFRACTION | 96.78 | 2.27-2.45 | 0.2462 | 137 | 0.2128 | 2500 | X-RAY DIFFRACTION | 96.38 | 2.45-2.7 | 0.2442 | 137 | 0.2049 | 2527 | X-RAY DIFFRACTION | 96.35 | 2.7-3.09 | 0.1882 | 133 | 0.1736 | 2547 | X-RAY DIFFRACTION | 96.96 | 3.09-3.89 | 0.1789 | 159 | 0.1392 | 2559 | X-RAY DIFFRACTION | 97.52 | 3.89-26.98 | 0.1439 | 137 | 0.1418 | 2577 | X-RAY DIFFRACTION | 95.8 |
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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 | 0.225016616855 | -0.0397519747662 | 0.0604636049897 | 0.393494227086 | -0.249553275445 | 0.150779912071 | 0.0266258636864 | -0.167838131369 | -0.105704207305 | 0.00722597914791 | 0.16342450767 | 0.344723287863 | -0.0701762180196 | -0.0656772940621 | 0.231247210369 | 0.0897587700343 | 0.0251875180904 | 0.0258234755841 | 0.168653274531 | 0.00369548110557 | 0.172812951061 | -18.5071688488 | -8.22788832273 | 16.078096066 | 2 | -0.00108094388008 | 0.117445294763 | 0.260952322088 | 0.10536124816 | 0.139874637994 | 0.201006831154 | 0.00834386679643 | -0.0679385770276 | 0.0176508021794 | -0.00670183360827 | -0.0332673946365 | 0.0262755251478 | 0.0240590360273 | -0.00723299442329 | 1.03935340083E-5 | 0.131862423738 | -0.0229329576933 | 0.00329271474243 | 0.137207113511 | -0.0190513749479 | 0.113146415161 | -0.368593228143 | 5.96767452265 | 30.9079215746 | 3 | 0.458699338004 | -0.061552640797 | -0.131918511335 | 0.227506498507 | 0.688956280338 | 1.11467110349 | -0.0342662347745 | -0.0762816459968 | -0.00517255859887 | -0.00899806109496 | 0.0061909240524 | -0.00525694892851 | 0.0223268085953 | 0.189668488246 | -0.0138638337887 | 0.110052888732 | -0.0146618992065 | -0.00379254845009 | 0.115033677298 | -0.00881545604696 | 0.0978238724317 | 9.21049352184 | 7.56235385135 | 29.1841001467 | 4 | 0.361176727974 | 0.1384249221 | 0.142141611062 | 0.147479447681 | 0.163262502576 | 0.353869312124 | -0.0144547428229 | 0.00502544627971 | -0.0290231818767 | -0.0324149308304 | 0.00618325547262 | -0.0352334522886 | -0.0154917311236 | -0.00370850007124 | -1.30234442451E-6 | 0.0878606506551 | 0.0017656140314 | -0.000598303999766 | 0.0890164136946 | 0.00108029817643 | 0.0912679728929 | -3.11973786983 | -5.76475095291 | 7.40671818705 |
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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 22 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 23 through 79 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 80 through 158 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 159 through 307 ) | | | |
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