ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.9_1692精密化 | XDS | | データ削減 | Aimless | | データスケーリング | PHENIX | | 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: 1.604→31.47 Å / SU ML: 0.16 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 19.45 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1963 | 1774 | 4.94 % |
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Rwork | 0.1633 | - | - |
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obs | 0.1649 | 35944 | 98.35 % |
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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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精密化ステップ | サイクル: LAST / 解像度: 1.604→31.47 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2468 | 0 | 16 | 217 | 2701 |
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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_d0.012 | 2537 | X-RAY DIFFRACTION | f_angle_d1.41 | 3433 | X-RAY DIFFRACTION | f_dihedral_angle_d14.156 | 933 | X-RAY DIFFRACTION | f_chiral_restr0.088 | 372 | X-RAY DIFFRACTION | f_plane_restr0.007 | 445 | | | | | |
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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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1.6043-1.6477 | 0.2838 | 122 | 0.2363 | 2384 | X-RAY DIFFRACTION | 91 | 1.6477-1.6961 | 0.2842 | 137 | 0.2047 | 2598 | X-RAY DIFFRACTION | 98 | 1.6961-1.7509 | 0.2292 | 125 | 0.1948 | 2598 | X-RAY DIFFRACTION | 99 | 1.7509-1.8135 | 0.2476 | 153 | 0.1805 | 2598 | X-RAY DIFFRACTION | 99 | 1.8135-1.8861 | 0.1988 | 130 | 0.1814 | 2615 | X-RAY DIFFRACTION | 99 | 1.8861-1.9719 | 0.2421 | 136 | 0.1755 | 2640 | X-RAY DIFFRACTION | 100 | 1.9719-2.0758 | 0.2234 | 149 | 0.169 | 2628 | X-RAY DIFFRACTION | 100 | 2.0758-2.2059 | 0.1748 | 138 | 0.162 | 2638 | X-RAY DIFFRACTION | 99 | 2.2059-2.3761 | 0.2056 | 147 | 0.1534 | 2645 | X-RAY DIFFRACTION | 99 | 2.3761-2.6151 | 0.1949 | 133 | 0.1536 | 2645 | X-RAY DIFFRACTION | 99 | 2.6151-2.9933 | 0.1782 | 135 | 0.1585 | 2681 | X-RAY DIFFRACTION | 99 | 2.9933-3.7702 | 0.1936 | 144 | 0.147 | 2709 | X-RAY DIFFRACTION | 99 | 3.7702-31.4662 | 0.1419 | 125 | 0.1533 | 2791 | X-RAY DIFFRACTION | 97 |
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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 | 1.3494 | 0.1723 | 0.0408 | 1.5284 | -0.6433 | 1.0861 | 0.0302 | 0.0728 | -0.0905 | -0.1129 | -0.0062 | 0.0187 | 0.0953 | -0.0253 | -0.0213 | 0.1056 | 0.0017 | -0.0068 | 0.1061 | -0.0139 | 0.0976 | -10.735 | -14.8067 | 0.5441 | 2 | 2.4902 | 0.4854 | -0.1548 | 3.1836 | -1.9329 | 4.3675 | -0.0088 | -0.0638 | 0.2241 | 0.231 | 0.1141 | 0.1175 | -0.2698 | -0.2441 | -0.0751 | 0.101 | 0.0307 | 0.0057 | 0.1581 | -0.0047 | 0.1645 | -21.6032 | -2.7189 | 6.993 | 3 | 0.9592 | 0.5427 | 0.1892 | 1.2425 | 0.2792 | 0.4769 | -0.0209 | 0.0005 | 0.0457 | -0.0233 | 0.0077 | -0.0947 | -0.069 | 0.0432 | -0.0025 | 0.1069 | 0.0066 | -0.0029 | 0.1015 | 0.0043 | 0.1043 | 5.5845 | 7.967 | 6.5711 | 4 | 3.1478 | -1.9253 | 1.0579 | 1.9546 | -0.5559 | 0.6667 | -0.0877 | 0.2519 | 0.2315 | -0.0808 | -0.0579 | -0.114 | 0.0106 | 0.0365 | 0.1509 | 0.1721 | -0.0242 | -0.0098 | 0.1267 | 0.0064 | 0.1378 | 6.4576 | 11.6638 | -2.659 | 5 | 2.454 | 2.3895 | 2.3754 | 2.5102 | 1.8487 | 4.9974 | 0.0433 | -0.0078 | -0.2665 | -0.0272 | 0.1068 | -0.3778 | 0.1531 | 0.2611 | -0.133 | 0.1053 | 0.0122 | 0.011 | 0.1214 | -0.0147 | 0.1594 | 11.0837 | -2.9351 | 6.1802 | 6 | 0.9577 | 0.8522 | 0.3725 | 1.5482 | 0.1615 | 0.3178 | 0.0125 | -0.0057 | -0.0193 | -0.0167 | -0.0046 | -0.0002 | 0.0017 | -0.0009 | -0.016 | 0.0956 | 0.0072 | 0.0048 | 0.1005 | -0.0066 | 0.0877 | -5.2613 | -5.1139 | 8.863 | 7 | 0.7681 | 0.5543 | -0.3854 | 0.9648 | -0.4631 | 1.4497 | 0.0427 | -0.0575 | 0.0349 | 0.0845 | -0.0122 | 0.0519 | -0.0624 | -0.0104 | -0.0331 | 0.1264 | 0.0106 | 0.0046 | 0.1204 | -0.0074 | 0.1304 | -9.7683 | -2.08 | 14.9401 | 8 | 5.5293 | -0.4474 | 0.9859 | 3.7174 | -0.0476 | 3.3205 | -0.0161 | 0.0861 | -0.086 | -0.2437 | -0.0224 | -0.1598 | -0.0392 | 0.2303 | 0.045 | 0.1587 | 0.0031 | 0.0055 | 0.1358 | 0.0157 | 0.1254 | -2.5742 | 7.7593 | -10.0074 |
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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 'B' and (resid -2 through 78 ) | 2 | X-RAY DIFFRACTION | 2 | chain 'B' and (resid 79 through 99 )3 | X-RAY DIFFRACTION | 3 | chain 'B' and (resid 100 through 162 )4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 163 through 181 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 182 through 197 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 198 through 251 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 252 through 299 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 300 through 316 ) | | | | | | |
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