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: 1.8→45.61 Å / SU ML: 0.29 / 交差検証法: THROUGHOUT / σ(F): 1.29 / 位相誤差: 31.68 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2268 | 3278 | 5.02 % |
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Rwork | 0.2015 | - | - |
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obs | 0.2028 | 65236 | 99.81 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 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: 1.8→45.61 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2405 | 0 | 11 | 151 | 2567 |
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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_d0.004 | 2457 | X-RAY DIFFRACTION | f_angle_d0.698 | 3320 | X-RAY DIFFRACTION | f_dihedral_angle_d11.373 | 929 | X-RAY DIFFRACTION | f_chiral_restr0.052 | 399 | X-RAY DIFFRACTION | f_plane_restr0.008 | 425 | | | | | |
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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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1.8-1.83 | 0.5125 | 147 | 0.486 | 2728 | X-RAY DIFFRACTION | 100 | 1.83-1.86 | 0.5028 | 141 | 0.4384 | 2655 | X-RAY DIFFRACTION | 100 | 1.86-1.89 | 0.4366 | 135 | 0.4013 | 2707 | X-RAY DIFFRACTION | 100 | 1.89-1.92 | 0.383 | 141 | 0.3915 | 2664 | X-RAY DIFFRACTION | 100 | 1.92-1.95 | 0.3662 | 143 | 0.3611 | 2714 | X-RAY DIFFRACTION | 100 | 1.95-1.99 | 0.3379 | 144 | 0.3346 | 2757 | X-RAY DIFFRACTION | 100 | 1.99-2.03 | 0.3837 | 138 | 0.3097 | 2614 | X-RAY DIFFRACTION | 100 | 2.03-2.08 | 0.3099 | 147 | 0.2788 | 2734 | X-RAY DIFFRACTION | 100 | 2.08-2.12 | 0.265 | 142 | 0.2485 | 2664 | X-RAY DIFFRACTION | 100 | 2.12-2.18 | 0.2931 | 147 | 0.2431 | 2711 | X-RAY DIFFRACTION | 100 | 2.18-2.24 | 0.2664 | 140 | 0.206 | 2662 | X-RAY DIFFRACTION | 100 | 2.24-2.3 | 0.2306 | 144 | 0.2134 | 2730 | X-RAY DIFFRACTION | 100 | 2.3-2.38 | 0.2033 | 142 | 0.2076 | 2685 | X-RAY DIFFRACTION | 100 | 2.38-2.46 | 0.2804 | 143 | 0.2077 | 2702 | X-RAY DIFFRACTION | 100 | 2.46-2.56 | 0.2299 | 141 | 0.1974 | 2721 | X-RAY DIFFRACTION | 100 | 2.56-2.68 | 0.2364 | 138 | 0.205 | 2681 | X-RAY DIFFRACTION | 100 | 2.68-2.82 | 0.2307 | 145 | 0.198 | 2674 | X-RAY DIFFRACTION | 100 | 2.82-2.99 | 0.2097 | 144 | 0.2016 | 2696 | X-RAY DIFFRACTION | 100 | 2.99-3.22 | 0.2276 | 144 | 0.1874 | 2706 | X-RAY DIFFRACTION | 100 | 3.22-3.55 | 0.207 | 142 | 0.1746 | 2690 | X-RAY DIFFRACTION | 100 | 3.55-4.06 | 0.1811 | 145 | 0.1548 | 2697 | X-RAY DIFFRACTION | 100 | 4.06-5.12 | 0.1681 | 143 | 0.1506 | 2686 | X-RAY DIFFRACTION | 100 | 5.12-45.61 | 0.2216 | 142 | 0.207 | 2680 | 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 | 3.8318 | 0.4996 | -3.6154 | 3.6111 | -0.0611 | 3.5017 | 0.0274 | -0.2793 | 0.4641 | 0.5838 | 0.0378 | 0.138 | -0.4252 | -0.095 | -0.2937 | 0.7973 | -0.0596 | -0.0234 | 0.4665 | -0.0033 | 0.3366 | -23.0629 | -1.146 | -4.2089 | 2 | 3.2831 | -0.042 | 0.0052 | 5.828 | -0.9766 | 5.1501 | 0.0052 | -0.0273 | -0.0586 | -0.1031 | 0.1176 | -0.1064 | -0.2116 | -0.1997 | -0.1052 | 0.5627 | -0.0485 | 0.0079 | 0.3419 | -0.025 | 0.2976 | -19.8956 | -2.4954 | -16.9173 | 3 | 3.1439 | 1.7144 | -0.3311 | 6.9421 | -1.3916 | 1.9501 | -0.1496 | -0.0332 | 0.2337 | -0.5233 | 0.1582 | -0.4399 | -0.487 | 0.2997 | -0.0169 | 0.7545 | -0.0817 | 0.0346 | 0.3885 | -0.0375 | 0.3648 | -14.9615 | 11.7033 | -16.1976 | 4 | 4.9107 | 6.4698 | 5.8563 | 9.6291 | 6.5634 | 8.3959 | 0.0164 | -0.8048 | 0.3087 | 0.2826 | -0.2371 | 0.2753 | -0.6775 | -0.4994 | -0.0781 | 0.8251 | 0.0469 | 0.1045 | 0.4572 | 0.005 | 0.4843 | -25.6046 | 9.1315 | -3.1987 | 5 | 3.8767 | -0.6562 | 1.1257 | 4.4061 | -0.0175 | 5.8077 | 0.1278 | 0.4013 | -0.079 | -0.3748 | 0.1316 | 0.2139 | 0.0095 | -0.7066 | -0.172 | 0.587 | -0.0466 | -0.0209 | 0.4506 | 0.025 | 0.3721 | -19.8547 | -24.1395 | -21.6999 | 6 | 1.9636 | -1.7236 | -0.2645 | 6.5617 | -0.6249 | 1.768 | -0.1714 | -0.2252 | 0.0644 | 0.6529 | 0.1618 | -0.3807 | 0.0753 | 0.1135 | -0.0037 | 0.5505 | -0.055 | -0.0714 | 0.3576 | -0.0074 | 0.2907 | -14.3789 | -25.5262 | -11.75 | 7 | 5.7462 | -3.5769 | 0.2332 | 6.4055 | -3.0111 | 7.5608 | 0.0232 | 0.6203 | -0.2237 | -0.5561 | 0.1308 | -0.1725 | 0.8213 | 0.0155 | -0.2306 | 0.7617 | -0.1242 | 0.0009 | 0.4068 | -0.0562 | 0.3771 | -13.6184 | -33.8276 | -24.5675 |
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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 4 through 26 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 27 through 83 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 84 through 141 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 142 through 155 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid -4 through 46 ) | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 47 through 132 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 133 through 157 ) | | | | | |
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