ソフトウェア | 名称 | バージョン | 分類 |
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SBC-Collect | | データ収集 | MOLREP | | 位相決定 | PHENIX | (phenix.refine: 1.8.1_1168)精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 4IYI 解像度: 1.28→33.619 Å / SU ML: 0.1 / σ(F): 1.35 / 位相誤差: 16.32 / 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 | 0.1739 | 3139 | 5.07 % | random |
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Rwork | 0.1625 | - | - | - |
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obs | 0.1631 | 61898 | 99.8 % | - |
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all | - | 61898 | - | - |
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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: 1.28→33.619 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1287 | 0 | 22 | 139 | 1448 |
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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_d0.005 | 1358 | X-RAY DIFFRACTION | f_angle_d0.969 | 1823 | X-RAY DIFFRACTION | f_dihedral_angle_d13.815 | 530 | X-RAY DIFFRACTION | f_chiral_restr0.063 | 193 | X-RAY DIFFRACTION | f_plane_restr0.004 | 248 | | | | | |
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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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1.28-1.3 | 0.2496 | 129 | 0.2546 | 2633 | X-RAY DIFFRACTION | 100 | 1.3-1.3213 | 0.218 | 138 | 0.2176 | 2686 | X-RAY DIFFRACTION | 100 | 1.3213-1.3441 | 0.2361 | 154 | 0.197 | 2600 | X-RAY DIFFRACTION | 100 | 1.3441-1.3685 | 0.2346 | 123 | 0.1922 | 2664 | X-RAY DIFFRACTION | 100 | 1.3685-1.3949 | 0.1798 | 135 | 0.1867 | 2654 | X-RAY DIFFRACTION | 100 | 1.3949-1.4233 | 0.1757 | 141 | 0.1778 | 2637 | X-RAY DIFFRACTION | 100 | 1.4233-1.4543 | 0.1909 | 152 | 0.1739 | 2661 | X-RAY DIFFRACTION | 100 | 1.4543-1.4881 | 0.1826 | 136 | 0.168 | 2667 | X-RAY DIFFRACTION | 100 | 1.4881-1.5253 | 0.1818 | 140 | 0.1526 | 2656 | X-RAY DIFFRACTION | 100 | 1.5253-1.5666 | 0.1717 | 141 | 0.1538 | 2632 | X-RAY DIFFRACTION | 100 | 1.5666-1.6127 | 0.1735 | 137 | 0.1519 | 2693 | X-RAY DIFFRACTION | 100 | 1.6127-1.6647 | 0.154 | 152 | 0.152 | 2643 | X-RAY DIFFRACTION | 100 | 1.6647-1.7242 | 0.1811 | 146 | 0.1557 | 2635 | X-RAY DIFFRACTION | 100 | 1.7242-1.7933 | 0.1631 | 136 | 0.1608 | 2675 | X-RAY DIFFRACTION | 100 | 1.7933-1.8749 | 0.1665 | 148 | 0.1555 | 2684 | X-RAY DIFFRACTION | 100 | 1.8749-1.9737 | 0.1719 | 141 | 0.159 | 2683 | X-RAY DIFFRACTION | 100 | 1.9737-2.0973 | 0.1513 | 150 | 0.15 | 2680 | X-RAY DIFFRACTION | 100 | 2.0973-2.2592 | 0.1597 | 145 | 0.1479 | 2666 | X-RAY DIFFRACTION | 100 | 2.2592-2.4865 | 0.1781 | 151 | 0.1586 | 2707 | X-RAY DIFFRACTION | 100 | 2.4865-2.8462 | 0.1727 | 147 | 0.1607 | 2713 | X-RAY DIFFRACTION | 100 | 2.8462-3.5852 | 0.1748 | 144 | 0.1556 | 2736 | X-RAY DIFFRACTION | 100 | 3.5852-33.6304 | 0.1713 | 153 | 0.1711 | 2754 | 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 | 0.4531 | 0.142 | 0.4471 | 0.3153 | -0.1872 | 5.2923 | 0.0321 | -0.04 | 0.0047 | 0.0363 | -0.0304 | 0.0467 | -0.1357 | 0.0072 | -0.0004 | 0.1485 | 0.0308 | -0.0004 | 0.0666 | -0.007 | 0.1308 | -41.4835 | 13.6877 | -10.1674 | 2 | 1.0922 | -0.0941 | -0.0343 | 1.6137 | 0.5306 | 2.0971 | 0.0639 | -0.0001 | 0.0334 | 0.083 | -0.0343 | -0.0546 | -0.0919 | 0.131 | -0.0515 | 0.0849 | -0.0147 | -0.0004 | 0.0277 | 0.0036 | 0.1163 | -33.5847 | 7.3207 | -7.6235 | 3 | 0.831 | 0.0091 | 0.8254 | 1.1938 | -0.7196 | 3.8923 | 0.0412 | 0.0572 | 0.0147 | 0.0125 | -0.1004 | -0.0537 | 0.0686 | 0.1272 | 0.0764 | 0.0903 | 0.0083 | 0.0082 | 0.0502 | -0.0011 | 0.1101 | -34.2746 | 14.1743 | -16.9835 | 4 | 1.0006 | -0.0066 | 0.3829 | 1.9233 | -0.1058 | 4.9045 | 0.0577 | -0.0412 | 0.0635 | -0.0023 | -0.039 | 0.0592 | -0.2075 | -0.4591 | -0.0476 | 0.0908 | 0.0333 | -0.0087 | 0.0504 | -0.0016 | 0.1218 | -42.5725 | 6.5037 | -14.0218 |
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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 5 through 44 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 45 through 84 )3 | X-RAY DIFFRACTION | 3 | chain 'B' and (resid 5 through 47 )4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 48 through 89 ) | | | |
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