ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | dev_1839精密化 | XDS | November 3, 2014データ削減 | XDS | November 3, 2014データスケーリング | Aimless | 0.5.12データスケーリング | PHASER | 2.5.1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: 3TIP 解像度: 1.6→33.422 Å / SU ML: 0.2 / 交差検証法: THROUGHOUT / σ(F): 1.35 / 位相誤差: 24.81 / 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 | 0.2072 | 1074 | 5.1 % | RANDOM |
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Rwork | 0.1739 | 19974 | - | - |
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obs | 0.1757 | 21048 | 98.62 % | - |
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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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原子変位パラメータ | Biso max: 67.65 Å2 / Biso mean: 24.5601 Å2 / Biso min: 12.15 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.6→33.422 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1005 | 0 | 0 | 298 | 1303 |
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Biso mean | - | - | - | 34.07 | - |
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残基数 | - | - | - | - | 130 |
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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 | 1090 | X-RAY DIFFRACTION | f_angle_d0.992 | 1488 | X-RAY DIFFRACTION | f_chiral_restr0.04 | 161 | X-RAY DIFFRACTION | f_plane_restr0.005 | 204 | X-RAY DIFFRACTION | f_dihedral_angle_d13.644 | 455 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 8 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.6-1.6729 | 0.3127 | 138 | 0.2854 | 2455 | 2593 | 98 | 1.6729-1.7611 | 0.2682 | 158 | 0.2454 | 2453 | 2611 | 99 | 1.7611-1.8714 | 0.2077 | 118 | 0.2013 | 2463 | 2581 | 98 | 1.8714-2.0159 | 0.2407 | 135 | 0.1902 | 2486 | 2621 | 98 | 2.0159-2.2187 | 0.2035 | 118 | 0.1631 | 2515 | 2633 | 99 | 2.2187-2.5396 | 0.1889 | 130 | 0.177 | 2500 | 2630 | 99 | 2.5396-3.1993 | 0.2061 | 124 | 0.1728 | 2547 | 2671 | 99 | 3.1993-33.4289 | 0.188 | 153 | 0.1468 | 2555 | 2708 | 98 |
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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 | 0.0398 | -0.0059 | -0.0028 | 0.0778 | 0.0224 | 0.0053 | -0.0762 | 0.1264 | 0.0614 | -0.0853 | 0.004 | 0.008 | 0.1196 | 0.0069 | 0 | 0.169 | -0.0236 | 0.0101 | 0.2124 | 0.0209 | 0.1954 | 36.6068 | -25.3495 | 61.625 | 2 | 0.0176 | 0.0334 | 0.0068 | 0.0164 | -0.0712 | 0.0119 | 0.1142 | -0.0007 | -0.0391 | -0.1031 | -0.0584 | 0.0927 | 0.1933 | -0.0138 | 0 | 0.2212 | 0.0173 | -0.0124 | 0.1776 | -0.0071 | 0.1947 | 41.042 | -33.0446 | 69.4406 | 3 | 0.0166 | 0.0078 | 0.0032 | 0.0097 | -0.0004 | -0.0003 | 0.0841 | 0.1311 | -0.091 | -0.2158 | -0.0166 | -0.0005 | 0.034 | -0.0689 | 0 | 0.1968 | -0.0007 | -0.0074 | 0.1855 | 0.007 | 0.1801 | 24.0561 | -22.4801 | 46.3018 | 4 | -0.0125 | -0.0359 | 0.0381 | -0.0254 | 0.0406 | 0.0065 | -0.0348 | 0.0122 | 0.0622 | -0.0601 | -0.0146 | -0.0444 | 0.0003 | -0.0131 | 0 | 0.1752 | -0.0062 | -0.0086 | 0.167 | -0.0017 | 0.1869 | 35.7671 | -27.5202 | 63.5708 | 5 | -0.1188 | -0.011 | 0.0586 | -0.0546 | 0.0045 | 0.0164 | -0.0289 | -0.027 | -0.0271 | 0.061 | 0.0708 | -0.0619 | -0.3048 | 0.2301 | 0 | 0.1904 | -0.029 | 0.003 | 0.231 | -0.0012 | 0.1579 | 49.5764 | -26.8417 | 97.5138 | 6 | 0.0241 | 0.0313 | 0.1737 | 0.0656 | 0.2089 | 0.7753 | 0.0271 | 0.0116 | 0.0499 | -0.1097 | -0.0195 | -0.0179 | 0.27 | -0.2024 | -0.0036 | 0.1141 | -0.0055 | 0.0034 | 0.224 | 0.01 | 0.1838 | 55.9241 | -31.7719 | 129.2222 | 7 | 0.0055 | 0.0115 | -0.0153 | 0.0206 | -0.0027 | 0.007 | 0.0759 | -0.0686 | -0.1101 | 0.0251 | 0.072 | 0.0433 | 0.2808 | -0.0326 | -0 | 0.1485 | 0.0139 | 0.0121 | 0.1602 | 0.001 | 0.1838 | 66.692 | -33.6196 | 141.96 | 8 | 0.0866 | 0.0081 | -0.0189 | -0.0002 | -0.0001 | -0.0041 | -0.0571 | 0.1065 | 0.1142 | -0.0117 | -0.02 | 0.0146 | -0.0968 | -0.2001 | -0 | 0.1425 | 0.0016 | 0.0077 | 0.1954 | 0.0119 | 0.1636 | 61.3763 | -26.7325 | 126.8654 | 9 | -0.1368 | 0.0131 | 0.3004 | -0.1417 | 0.0137 | 0.1152 | 0.0691 | 0.0196 | -0.0465 | -0.0111 | 0.0249 | -0.0001 | 0.1056 | 0.1669 | 0.0003 | 0.1978 | 0.0204 | -0.0087 | 0.2194 | 0.0038 | 0.15 | 51.2553 | -29.9967 | 106.9236 |
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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 500 through 510 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 511 through 527 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 528 through 537 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 538 through 547 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 548 through 561 )A0 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 562 through 569 )A0 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 570 through 577 )A0 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 578 through 586 )A0 | 9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 587 through 629 )A0 | | | | | | | | | | | | | | | | | | |
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