ソフトウェア | 名称 | バージョン | 分類 |
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XSCALE | | データスケーリング | PHENIX | 1.8.4_1496精密化 | PDB_EXTRACT | 3.15 | データ抽出 | XDS | | データ削減 | 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: 5Y0N 解像度: 2.1→48.967 Å / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 27.96
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2428 | 2919 | 5 % |
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Rwork | 0.2015 | - | - |
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obs | 0.2046 | 58350 | 99.95 % |
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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 |
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原子変位パラメータ | Biso max: 176.67 Å2 / Biso mean: 62.55 Å2 / Biso min: 29.34 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.1→48.967 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6410 | 0 | 62 | 67 | 6539 |
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Biso mean | - | - | 72.42 | 45.5 | - |
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残基数 | - | - | - | - | 802 |
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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 | 6614 | X-RAY DIFFRACTION | f_angle_d1.186 | 8948 | X-RAY DIFFRACTION | f_chiral_restr0.044 | 992 | X-RAY DIFFRACTION | f_plane_restr0.005 | 1124 | X-RAY DIFFRACTION | f_dihedral_angle_d16.677 | 2480 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20 / % reflection obs: 95 % 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all |
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2.0993-2.1355 | 0.3629 | 146 | 0.3617 | 2761 | 2907 | 2.1355-2.1744 | 0.3529 | 142 | 0.3515 | 2695 | 2837 | 2.1744-2.2162 | 0.3553 | 143 | 0.3334 | 2728 | 2871 | 2.2162-2.2614 | 0.3553 | 145 | 0.3346 | 2753 | 2898 | 2.2614-2.3106 | 0.3771 | 143 | 0.3259 | 2708 | 2851 | 2.3106-2.3643 | 0.3519 | 144 | 0.3076 | 2743 | 2887 | 2.3643-2.4235 | 0.3393 | 145 | 0.2936 | 2762 | 2907 | 2.4235-2.489 | 0.3653 | 144 | 0.3011 | 2719 | 2863 | 2.489-2.5622 | 0.3127 | 143 | 0.2967 | 2721 | 2864 | 2.5622-2.6449 | 0.3277 | 146 | 0.2708 | 2775 | 2921 | 2.6449-2.7394 | 0.35 | 145 | 0.2671 | 2752 | 2897 | 2.7394-2.8491 | 0.3152 | 145 | 0.2656 | 2755 | 2900 | 2.8491-2.9788 | 0.2966 | 145 | 0.2635 | 2771 | 2916 | 2.9788-3.1358 | 0.3025 | 145 | 0.2482 | 2741 | 2886 | 3.1358-3.3322 | 0.3065 | 146 | 0.2361 | 2779 | 2925 | 3.3322-3.5894 | 0.2493 | 148 | 0.2061 | 2811 | 2959 | 3.5894-3.9505 | 0.2358 | 146 | 0.1832 | 2774 | 2920 | 3.9505-4.5218 | 0.1587 | 149 | 0.1474 | 2832 | 2981 | 4.5218-5.6956 | 0.1756 | 150 | 0.1401 | 2856 | 3006 | 5.6956-48.9738 | 0.1914 | 158 | 0.1413 | 2988 | 3146 |
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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 | 2.4182 | -0.3949 | 1.4638 | 0.894 | -0.2522 | 2.5371 | 0.0038 | 0.2356 | 0.003 | -0.5705 | -0.1232 | -0.0073 | -0.8587 | -0.5085 | 0.0747 | 0.7737 | 0.1974 | -0.0064 | 0.6441 | -0.0337 | 0.2121 | 17.8167 | -7.7767 | -56.9364 | 2 | 8.2414 | 2.2161 | 5.873 | 4.0186 | 3.6113 | 9.4805 | 0.3746 | 0.7648 | -0.4707 | -0.3348 | 0.2032 | -0.6359 | 2.1899 | 0.4621 | -0.5582 | 1.0363 | 0.0079 | -0.0019 | 0.5933 | 0.1075 | 0.3493 | 45.6769 | -2.8603 | -63.3505 | 3 | 1.1881 | 0.2457 | 0.3004 | 1.3966 | 0.8165 | 4.5003 | -0.0127 | 0.0592 | 0.057 | -0.3781 | -0.014 | 0.0543 | -0.9637 | -0.3802 | 0.0477 | 0.5734 | 0.1028 | 0.0302 | 0.5182 | 0.0227 | 0.2316 | 20.527 | -5.9177 | -45.3687 | 4 | 0.9952 | -0.3838 | -0.5358 | 1.3958 | 0.2893 | 2.5499 | -0.1644 | -0.574 | -0.0283 | 0.3216 | -0.0201 | 0.1244 | -0.5903 | -0.9729 | 0.1567 | 0.5584 | 0.1694 | -0.0159 | 0.8395 | -0.0112 | 0.2477 | 24.567 | -0.9815 | 3.9591 | 5 | 2.3 | 4.3159 | 2.4073 | 8.5015 | 4.0014 | 5.7746 | 0.6072 | -0.1757 | -0.4384 | 0.5055 | -0.0962 | -0.8145 | 0.5155 | 0.8168 | -0.4682 | 0.4556 | 0.1783 | -0.0285 | 0.8099 | 0.0235 | 0.4331 | 19.7184 | -29.2045 | 10.5039 | 6 | 1.2913 | 0.208 | 0.3638 | 1.6202 | 0.251 | 3.2616 | -0.0605 | -0.2237 | 0.0607 | 0.056 | 0.0321 | 0.081 | -0.3319 | -0.6989 | 0.041 | 0.4009 | 0.0716 | 0.0024 | 0.6002 | 0.0171 | 0.225 | 22.6593 | -3.9132 | -7.4344 |
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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 1:105)A1 - 105 | 2 | X-RAY DIFFRACTION | 2 | (chain A and resid 106:153)A106 - 153 | 3 | X-RAY DIFFRACTION | 3 | (chain A and resid 154:414)A154 - 414 | 4 | X-RAY DIFFRACTION | 4 | (chain B and resid 1:105)B1 - 105 | 5 | X-RAY DIFFRACTION | 5 | (chain B and resid 106:153)B106 - 153 | 6 | X-RAY DIFFRACTION | 6 | (chain B and resid 154:414)B154 - 414 | | | | | | | | | | | | |
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