ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (phenix.refine: 1.8.4_1496)精密化 | XDS | | データ削減 | XDS | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 1EVQ 解像度: 1.85→27.985 Å / SU ML: 0.17 / 交差検証法: NONE / σ(F): 1.37 / 位相誤差: 17.12 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1806 | 1780 | 5 % |
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Rwork | 0.1498 | - | - |
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obs | 0.1513 | 35626 | 98.69 % |
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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: 1.85→27.985 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2344 | 0 | 0 | 197 | 2541 |
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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_d0.006 | 2396 | X-RAY DIFFRACTION | f_angle_d0.986 | 3265 | X-RAY DIFFRACTION | f_dihedral_angle_d11.992 | 859 | X-RAY DIFFRACTION | f_chiral_restr0.042 | 363 | X-RAY DIFFRACTION | f_plane_restr0.005 | 436 | | | | | |
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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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1.85-1.9 | 0.2372 | 131 | 0.2122 | 2584 | X-RAY DIFFRACTION | 98 | 1.9-1.9559 | 0.1992 | 128 | 0.1944 | 2535 | X-RAY DIFFRACTION | 98 | 1.9559-2.019 | 0.2269 | 137 | 0.1847 | 2544 | X-RAY DIFFRACTION | 98 | 2.019-2.0912 | 0.2234 | 151 | 0.1775 | 2557 | X-RAY DIFFRACTION | 98 | 2.0912-2.1749 | 0.21 | 137 | 0.1647 | 2573 | X-RAY DIFFRACTION | 99 | 2.1749-2.2738 | 0.1726 | 140 | 0.154 | 2557 | X-RAY DIFFRACTION | 99 | 2.2738-2.3936 | 0.1783 | 153 | 0.1579 | 2596 | X-RAY DIFFRACTION | 99 | 2.3936-2.5435 | 0.1882 | 118 | 0.166 | 2587 | X-RAY DIFFRACTION | 98 | 2.5435-2.7397 | 0.1799 | 141 | 0.1692 | 2611 | X-RAY DIFFRACTION | 99 | 2.7397-3.0152 | 0.2085 | 135 | 0.1666 | 2628 | X-RAY DIFFRACTION | 99 | 3.0152-3.4508 | 0.1992 | 164 | 0.1578 | 2599 | X-RAY DIFFRACTION | 99 | 3.4508-4.345 | 0.1609 | 116 | 0.1309 | 2699 | X-RAY DIFFRACTION | 99 | 4.345-27.9883 | 0.1494 | 129 | 0.1252 | 2776 | 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 | 2.8085 | 0.46 | 1.6156 | 1.7875 | 1.1274 | 2.8853 | 0.0273 | 0.6835 | -0.713 | -0.0391 | -0.1016 | -0.2541 | 0.4568 | 0.3392 | -0.0364 | 0.4583 | 0.0399 | 0.0498 | 0.6237 | -0.2491 | 0.6372 | 12.7101 | 20.9501 | 20.2426 | 2 | 2.8583 | -1.2206 | 0.0465 | 2.3366 | -0.021 | 2.4649 | 0.2388 | 0.7407 | 0.0584 | -0.23 | -0.2893 | -0.3484 | -0.0734 | 0.3538 | -0.0323 | 0.2519 | -0.0181 | 0.0329 | 0.4942 | 0.0388 | 0.3595 | 9.8697 | 40.3208 | 22.7377 | 3 | 2.5141 | -1.1265 | -0.1459 | 2.7692 | 0.1069 | 2.5968 | 0.05 | 0.1784 | 0.0851 | 0.1757 | -0.0315 | -0.0804 | -0.1753 | -0.0236 | 0.0205 | 0.1708 | -0.0263 | -0.01 | 0.2141 | -0.0002 | 0.1732 | 0.4497 | 43.0557 | 33.3564 | 4 | 2.3732 | -0.8685 | -0.3089 | 3.0898 | 0.4505 | 2.7199 | -0.1724 | 0.1605 | -0.8417 | 0.4265 | -0.0476 | 0.3081 | 0.6419 | -0.1168 | 0.1331 | 0.3408 | -0.0375 | 0.0523 | 0.2493 | -0.0338 | 0.423 | -0.0798 | 25.0309 | 34.6773 | 5 | 4.2062 | -2.1937 | -1.8439 | 2.8422 | 0.4825 | 3.0599 | -0.4193 | -0.5167 | -0.6511 | 0.9529 | 0.2245 | -0.0107 | 0.6775 | 0.4757 | 0.0682 | 0.5045 | 0.0817 | -0.0425 | 0.2912 | 0.0447 | 0.3739 | 9.496 | 26.3301 | 42.3257 | 6 | 2.1135 | -0.7002 | -0.2505 | 1.9398 | 0.3166 | 1.6811 | -0.0045 | 0.4871 | -0.7623 | 0.0402 | -0.1314 | 0.5411 | 0.4138 | -0.4597 | 0.1273 | 0.2819 | -0.1174 | 0.0395 | 0.3967 | -0.1406 | 0.495 | -7.1894 | 27.8302 | 29.3816 |
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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 26 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 27 through 56 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 57 through 175 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 176 through 209 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 210 through 232 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 233 through 311 ) | | | | | |
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