ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.8.4_1496精密化 | iMOSFLM | | データ削減 | Aimless | | 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: 4pna 解像度: 1.76→53.59 Å / SU ML: 0.16 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 21.59 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2066 | 1236 | 5.11 % |
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Rwork | 0.1663 | - | - |
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obs | 0.1684 | 24184 | 98.84 % |
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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: 1.76→53.59 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1652 | 0 | 6 | 225 | 1883 |
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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_d0.007 | 1694 | X-RAY DIFFRACTION | f_angle_d0.856 | 2251 | X-RAY DIFFRACTION | f_dihedral_angle_d12.631 | 664 | X-RAY DIFFRACTION | f_chiral_restr0.04 | 241 | X-RAY DIFFRACTION | f_plane_restr0.004 | 278 | | | | | |
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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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1.76-1.8305 | 0.2668 | 132 | 0.2195 | 2531 | X-RAY DIFFRACTION | 98 | 1.8305-1.9138 | 0.2481 | 124 | 0.2052 | 2511 | X-RAY DIFFRACTION | 99 | 1.9138-2.0147 | 0.2315 | 139 | 0.1894 | 2570 | X-RAY DIFFRACTION | 99 | 2.0147-2.1409 | 0.2425 | 143 | 0.1771 | 2530 | X-RAY DIFFRACTION | 99 | 2.1409-2.3063 | 0.1855 | 134 | 0.1402 | 2537 | X-RAY DIFFRACTION | 99 | 2.3063-2.5383 | 0.1867 | 129 | 0.15 | 2545 | X-RAY DIFFRACTION | 99 | 2.5383-2.9056 | 0.1811 | 156 | 0.1597 | 2560 | X-RAY DIFFRACTION | 99 | 2.9056-3.6607 | 0.1936 | 134 | 0.1509 | 2584 | X-RAY DIFFRACTION | 99 | 3.6607-53.6196 | 0.2114 | 145 | 0.1732 | 2580 | X-RAY DIFFRACTION | 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 | 5.2996 | -0.8032 | -6.2917 | 1.2116 | 0.9625 | 5.4027 | -0.2023 | 0.1733 | -0.2591 | -0.0079 | 0.0524 | 0.0758 | 0.2493 | -0.1565 | 0.1954 | 0.1489 | -0.0169 | -0.0471 | 0.0833 | 0.0125 | 0.1048 | -30.4852 | 35.5715 | -58.9056 | 2 | 6.3616 | 2.1808 | -6.7226 | 1.6798 | -1.629 | 6.0917 | 0.157 | -0.536 | 0.2668 | 0.2398 | -0.0583 | 0.0028 | -0.1162 | 0.3559 | -0.1169 | 0.1824 | 0.0102 | -0.047 | 0.1536 | -0.0161 | 0.1098 | -22.6279 | 48.327 | -46.0075 | 3 | 2.8978 | 0.4738 | -4.0783 | 0.9418 | 0.3466 | 5.295 | -0.1062 | 0.2381 | -0.0558 | -0.035 | -0.0014 | 0.0658 | 0.0855 | -0.1805 | 0.0773 | 0.1056 | -0.0123 | -0.0392 | 0.0954 | -0.0046 | 0.077 | -32.4416 | 43.3488 | -62.2823 | 4 | 6.0118 | -1.3797 | -7.3258 | 1.0445 | 1.3227 | 7.4808 | 0.0629 | 0.3754 | 0.2644 | -0.0394 | -0.0147 | 0.049 | -0.0958 | -0.3715 | -0.0256 | 0.1279 | 0.0078 | -0.0463 | 0.1427 | -0.014 | 0.1264 | -30.5977 | 51.269 | -59.1987 | 5 | 7.8192 | -1.3106 | -6.2122 | 1.9676 | 0.9992 | 6.4147 | 0.0706 | 0.05 | 0.2416 | 0.0782 | 0.0276 | 0.0629 | -0.0458 | -0.0923 | -0.1443 | 0.1186 | -0.0036 | -0.0441 | 0.0596 | -0.0288 | 0.0907 | -26.3585 | 53.4387 | -51.9217 | 6 | 6.1443 | 1.5373 | -4.4113 | 2.0001 | -1.0267 | 3.8918 | -0.2407 | -0.1532 | -0.0528 | -0.0349 | 0.1098 | -0.0578 | 0.1877 | 0.0626 | 0.1344 | 0.1174 | 0.0051 | -0.0261 | 0.0557 | 0.0186 | 0.0721 | -26.6761 | 33.5364 | -51.4389 | 7 | 8.0709 | 0.0085 | -3.151 | 1.3141 | -0.0303 | 2.9883 | -0.0428 | -0.5022 | -0.0519 | 0.1485 | -0.0004 | 0.062 | 0.114 | 0.2236 | 0.0509 | 0.1618 | 0.0122 | -0.0335 | 0.0931 | 0.0126 | 0.0766 | -22.7888 | 39.4366 | -45.6873 |
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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 31 )2 | X-RAY DIFFRACTION | 2 | chain 'B' and (resid 2 through 31 )3 | X-RAY DIFFRACTION | 3 | chain 'C' and (resid 2 through 31 )4 | X-RAY DIFFRACTION | 4 | chain 'D' and (resid 2 through 31 )5 | X-RAY DIFFRACTION | 5 | chain 'E' and (resid 2 through 31 )6 | X-RAY DIFFRACTION | 6 | chain 'F' and (resid 2 through 31 )7 | X-RAY DIFFRACTION | 7 | chain 'G' and (resid 2 through 31 ) | | | | | | |
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