ソフトウェア | 名称 | バージョン | 分類 |
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MAR345dtb | | データ収集 | PHASER | | 位相決定 | PHENIX | (phenix.refine: 1.8_1069)精密化 | iMOSFLM | | データ削減 | SCALA | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 2BJD 解像度: 3.1→28.178 Å / SU ML: 0.5 / σ(F): 1.96 / 位相誤差: 31.04 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2891 | 1606 | 5.04 % | Random |
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Rwork | 0.2209 | - | - | - |
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obs | 0.2244 | 31837 | 96.52 % | - |
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all | - | 31972 | - | - |
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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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Refine analyze | Luzzati sigma a obs: 0.5 Å |
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精密化ステップ | サイクル: LAST / 解像度: 3.1→28.178 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 8333 | 0 | 215 | 0 | 8548 |
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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_d0.009 | 8685 | X-RAY DIFFRACTION | f_angle_d1.34 | 11738 | X-RAY DIFFRACTION | f_dihedral_angle_d18.674 | 3093 | X-RAY DIFFRACTION | f_chiral_restr0.083 | 1238 | X-RAY DIFFRACTION | f_plane_restr0.005 | 1501 | | | | | |
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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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3.1001-3.2001 | 0.3473 | 156 | 0.2935 | 2746 | X-RAY DIFFRACTION | 97 | 3.2001-3.3143 | 0.3114 | 154 | 0.2654 | 2750 | X-RAY DIFFRACTION | 98 | 3.3143-3.4467 | 0.3591 | 169 | 0.2782 | 2801 | X-RAY DIFFRACTION | 99 | 3.4467-3.6033 | 0.3862 | 138 | 0.3186 | 2835 | X-RAY DIFFRACTION | 99 | 3.6033-3.7929 | 0.6364 | 119 | 0.4498 | 2599 | X-RAY DIFFRACTION | 91 | 3.7929-4.0299 | 0.3167 | 149 | 0.2706 | 2827 | X-RAY DIFFRACTION | 98 | 4.0299-4.34 | 0.2028 | 145 | 0.1606 | 2778 | X-RAY DIFFRACTION | 98 | 4.34-4.7748 | 0.1833 | 145 | 0.1233 | 2807 | X-RAY DIFFRACTION | 98 | 4.7748-5.4614 | 0.1961 | 148 | 0.1318 | 2745 | X-RAY DIFFRACTION | 97 | 5.4614-6.8643 | 0.2441 | 148 | 0.1791 | 2716 | X-RAY DIFFRACTION | 96 | 6.8643-28.1789 | 0.2426 | 135 | 0.1715 | 2627 | X-RAY DIFFRACTION | 92 |
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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 | 1.4377 | -1.4278 | 0.2931 | 1.7964 | -1.4419 | 1.9404 | -0.373 | 0.0319 | -0.1417 | 0.0369 | -0.0441 | 0.1296 | -0.0052 | -0.4286 | -0.0536 | 0.5305 | -0.1839 | 0.0808 | 0.3369 | 0.0284 | 0.542 | -15.0843 | 22.9962 | -12.5313 | 2 | 0.0739 | 0.0074 | 0.0927 | -0.0309 | 0.0123 | 0.0911 | 0.0439 | -0.1565 | -0.0316 | 0.15 | -0.0825 | -0.0359 | -0.4203 | -0.2933 | -0 | 0.6558 | 0.0635 | -0.0537 | 0.3675 | 0.0052 | 0.6196 | -19.9561 | 45.8479 | -26.556 | 3 | 0.6281 | -0.3194 | -0.5415 | 1.2488 | 1.3015 | 1.289 | 0.2383 | -0.125 | 0.0816 | 0.1327 | -0.192 | 0.1589 | 0.3694 | 0.0056 | -0.0021 | 0.4762 | -0.1102 | -0.0773 | 0.3464 | -0.0109 | 0.4281 | 1.4018 | 44.5112 | -9.3613 | 4 | 2.541 | -1.6047 | 0.5953 | 0.9267 | -0.4146 | 0.5792 | -0.1564 | -0.2426 | 0.0536 | 0.2976 | 0.1528 | -0.1142 | 0.0121 | 0.3135 | 0.0001 | 0.5154 | 0.0284 | -0.09 | 0.6335 | -0.0616 | 0.5038 | 18.7066 | 22.2036 | -12.7436 | 5 | 1.3265 | -0.7625 | -1.1239 | 1.1964 | -0.006 | 1.3995 | 0.0139 | 0.0115 | -0.1238 | -0.2802 | -0.0805 | -0.3701 | 0.3105 | 0.2246 | -0.0005 | 0.5523 | 0.1609 | 0.032 | 0.5033 | -0.0857 | 0.5793 | 23.454 | 14.3563 | -38.411 | 6 | 1.4259 | -0.6451 | 0.9531 | 1.2113 | 0.5302 | 1.4648 | 0.3039 | -0.2791 | -0.2353 | -0.0458 | 0.0183 | 0.1317 | 0.1865 | 0.2246 | 0.0036 | 0.7208 | 0.0371 | 0.1297 | 0.2949 | 0.0612 | 0.5374 | 2.1996 | 4.0739 | -24.6422 | 7 | 2.1323 | 1.5307 | 0.0037 | 1.355 | -0.5769 | 1.0762 | -0.3364 | 0.2993 | 0.0017 | -0.1425 | 0.3486 | -0.1166 | -0.1218 | 0.4917 | 0.0002 | 0.5813 | -0.0421 | 0.0959 | 0.5482 | -0.0431 | 0.512 | 18.7385 | 38.3525 | -52.7992 | 8 | 1.4804 | 1.0778 | 1.0075 | 1.2499 | 0.3378 | 0.8628 | -0.1108 | 0.0614 | 0.1806 | -0.0544 | -0.0847 | -0.1427 | -0.3422 | 0.4535 | -0.0005 | 0.5107 | -0.1161 | -0.045 | 0.5646 | -0.0643 | 0.549 | 23.4702 | 46.2363 | -27.1023 | 9 | 1.4631 | 0.7975 | -0.709 | 1.6685 | 1.0655 | 1.8676 | 0.0169 | 0.215 | 0.2367 | 0.0017 | 0.0303 | 0.1508 | -0.4597 | 0.2486 | 0 | 0.668 | 0.0082 | -0.1096 | 0.2739 | 0.0344 | 0.5137 | 2.2317 | 56.5323 | -40.8939 | 10 | 0.5496 | 0.8711 | -0.1527 | 2.3267 | -1.8654 | 2.2503 | -0.2977 | -0.0309 | 0.0777 | 0.068 | 0.0784 | 0.0975 | -0.2783 | -0.3204 | -0.0188 | 0.4502 | 0.1639 | -0.0802 | 0.3806 | 0.0465 | 0.4764 | -15.0524 | 37.5759 | -53.0195 | 11 | 1.2882 | 0.4083 | 0.5206 | 0.1396 | 0.0384 | 1.35 | -0.1771 | 0.2249 | -0.1151 | -0.0025 | -0.0453 | 0.0867 | 0.4584 | -0.3995 | -0.0005 | 0.7167 | -0.0852 | 0.0394 | 0.2674 | 0.0414 | 0.628 | -19.9577 | 14.716 | -38.9987 | 12 | 1.4 | -0.6204 | 1.0138 | 0.8314 | 0.2838 | 1.3072 | 0.1525 | 0.1639 | -0.0995 | -0.1474 | -0.0402 | 0.1317 | -0.0242 | 0.158 | -0.0005 | 0.5882 | 0.1086 | 0.0751 | 0.3101 | -0.0246 | 0.4281 | 1.4704 | 16.0997 | -56.1841 |
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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 4:91)2 | X-RAY DIFFRACTION | 2 | (chain B and resid 3:91)3 | X-RAY DIFFRACTION | 3 | (chain C and resid 4:91)4 | X-RAY DIFFRACTION | 4 | (chain D and resid 4:91)5 | X-RAY DIFFRACTION | 5 | (chain E and resid 4:91)6 | X-RAY DIFFRACTION | 6 | (chain F and resid 4:91)7 | X-RAY DIFFRACTION | 7 | (chain G and resid 4:91)8 | X-RAY DIFFRACTION | 8 | (chain H and resid 4:91)9 | X-RAY DIFFRACTION | 9 | (chain I and resid 4:91)10 | X-RAY DIFFRACTION | 10 | (chain J and resid 4:91)11 | X-RAY DIFFRACTION | 11 | (chain K and resid 3:91)12 | X-RAY DIFFRACTION | 12 | (chain L and resid 4:91) | | | | | | | | | | | |
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