ソフトウェア | 名称 | バージョン | 分類 |
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Aimless | | データスケーリング | PHENIX | 1.10.1_2155精密化 | XDS | | データ削減 | Coot | | モデル構築 | |
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精密化 | 構造決定の手法: フーリエ合成 開始モデル: 2Q0I 解像度: 1.77→48.759 Å / SU ML: 0.21 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 19.27 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1997 | 1526 | 4.81 % |
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Rwork | 0.1619 | - | - |
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obs | 0.1637 | 31750 | 100 % |
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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: 1.77→48.759 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2353 | 0 | 11 | 220 | 2584 |
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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_d0.018 | 2467 | X-RAY DIFFRACTION | f_angle_d1.097 | 3347 | X-RAY DIFFRACTION | f_dihedral_angle_d10.817 | 1470 | X-RAY DIFFRACTION | f_chiral_restr0.061 | 365 | X-RAY DIFFRACTION | f_plane_restr0.007 | 437 | | | | | |
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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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1.7701-1.8272 | 0.339 | 151 | 0.2668 | 2687 | X-RAY DIFFRACTION | 100 | 1.8272-1.8925 | 0.274 | 152 | 0.2205 | 2697 | X-RAY DIFFRACTION | 100 | 1.8925-1.9683 | 0.2085 | 123 | 0.1815 | 2720 | X-RAY DIFFRACTION | 100 | 1.9683-2.0578 | 0.2211 | 129 | 0.1674 | 2708 | X-RAY DIFFRACTION | 100 | 2.0578-2.1663 | 0.1966 | 142 | 0.16 | 2698 | X-RAY DIFFRACTION | 100 | 2.1663-2.3021 | 0.1836 | 120 | 0.155 | 2758 | X-RAY DIFFRACTION | 100 | 2.3021-2.4798 | 0.2066 | 137 | 0.1551 | 2722 | X-RAY DIFFRACTION | 100 | 2.4798-2.7293 | 0.1975 | 147 | 0.1599 | 2736 | X-RAY DIFFRACTION | 100 | 2.7293-3.1242 | 0.2267 | 149 | 0.1652 | 2745 | X-RAY DIFFRACTION | 100 | 3.1242-3.9359 | 0.1595 | 127 | 0.1508 | 2813 | X-RAY DIFFRACTION | 100 | 3.9359-48.7775 | 0.1959 | 149 | 0.1567 | 2940 | 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 | 2.0346 | -0.9635 | -0.145 | 2.4183 | -0.1214 | 1.7927 | -0.0812 | -0.189 | -0.1754 | 0.41 | 0.0983 | 0.3528 | -0.0565 | -0.3199 | -0.0259 | 0.2844 | 0.0313 | 0.054 | 0.2552 | 0.027 | 0.21 | -32.5726 | -9.8156 | -13.1443 | 2 | 1.313 | 0.3644 | 0.8267 | 0.491 | -0.384 | 1.4858 | -0.1253 | -0.6687 | 0.2458 | 0.6445 | -0.0778 | 0.0575 | -0.2481 | -0.1755 | -0.0089 | 0.6478 | 0.1049 | 0.0005 | 0.4978 | -0.07 | 0.207 | -25.305 | -1.7707 | 0.4338 | 3 | 2.4733 | 0.317 | 0.281 | 0.6133 | 0.9219 | 1.4027 | -0.068 | -0.6789 | 0.2094 | -0.1281 | 0.0639 | 0.2601 | -0.031 | -0.4556 | 0.0922 | 0.6107 | 0.1427 | 0.1298 | 0.5365 | 0.0456 | 0.3213 | -34.4889 | -3.9593 | -3.781 | 4 | 3.3631 | 0.3279 | 0.3716 | 1.2657 | 0.0999 | 2.0601 | -0.1299 | -0.1955 | -0.7407 | 0.4493 | 0.0344 | -0.1567 | 0.4925 | 0.1713 | 0.1241 | 0.4381 | 0.0571 | -0.0076 | 0.2227 | 0.0561 | 0.3749 | -20.2632 | -23.2805 | -11.9334 | 5 | 1.9811 | 0.2915 | -0.3554 | 1.332 | -0.1393 | 1.5566 | -0.1073 | -0.1049 | -0.0368 | 0.3722 | 0.0643 | -0.1828 | -0.0372 | 0.1337 | 0.0457 | 0.278 | 0.0404 | -0.0888 | 0.1935 | -0.0097 | 0.1995 | -12.2172 | -8.8561 | -15.1148 | 6 | 1.8379 | 1.2564 | -0.0962 | 1.334 | 0.4282 | 1.3799 | -0.1197 | 0.0356 | 0.2375 | 0.0795 | 0.0669 | -0.0043 | -0.3131 | 0.1369 | 0.0543 | 0.3652 | 0.0248 | -0.1154 | 0.2289 | -0.0014 | 0.2698 | -8.388 | 1.1905 | -18.6503 | 7 | 2.9177 | 0.9895 | -0.5378 | 3.0713 | 0.1271 | 3.563 | 0.255 | -0.7574 | 0.1389 | 0.475 | -0.2236 | 0.3208 | -0.1445 | 0.1181 | 0.062 | 0.5785 | -0.0237 | -0.0984 | 0.3459 | -0.1025 | 0.2868 | -8.5257 | 6.6857 | -6.9034 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | (( CHAIN 'A' AND (RESID 18 THROUGH 93 )) OR ( CHAIN 'A' AND RESID 999 ) OR ( CHAIN 'S' AND RESID 1 ) OR ( CHAIN 'S' AND RESID 5 ) OR ( CHAIN 'S' AND RESID 8 ) OR ( CHAIN 'S' AND RESID 13 ) OR ( CHAIN 'S' AND RESID 15 ) OR ( CHAIN 'S' AND RESID 17 ) OR ( CHAIN ' S' AND RESID 21 ) OR ( CHAIN 'S' AND RESID 24 ) OR ( CHAIN 'S' AND RESID 30 ) OR ( CHAIN 'S' AND RESID 31 ) OR ( CHAIN 'S' AND RESID 39 ) OR ( CHAIN 'S' AND RESID 45 ) OR ( CHAIN 'S' AND RESID 46 ) OR ( CHAIN ' S' AND RESID 58 ) OR ( CHAIN 'S' AND RESID 60 ) OR ( CHAIN 'S' AND RESID 62 ) OR ( CHAIN 'S' AND RESID 63 ) OR ( CHAIN 'S' AND RESID 71 ) OR ( |
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