ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.13_2998: ???)精密化 | XDS | | データ削減 | STARANISO | | データスケーリング | Auto-Rickshaw | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.74→59.683 Å / SU ML: 0.21 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 30.22
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2328 | 1788 | 5.09 % |
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Rwork | 0.191 | - | - |
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obs | 0.1931 | 35122 | 62.41 % |
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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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精密化ステップ | サイクル: LAST / 解像度: 1.74→59.683 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3883 | 0 | 3 | 173 | 4059 |
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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_d0.004 | 3968 | X-RAY DIFFRACTION | f_angle_d0.679 | 5397 | X-RAY DIFFRACTION | f_dihedral_angle_d3.911 | 3299 | X-RAY DIFFRACTION | f_chiral_restr0.047 | 610 | X-RAY DIFFRACTION | f_plane_restr0.004 | 730 | | | | | |
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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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1.7403-1.7874 | 0.2574 | 8 | 0.2609 | 97 | X-RAY DIFFRACTION | 2 | 1.7874-1.84 | 0.4439 | 10 | 0.331 | 302 | X-RAY DIFFRACTION | 7 | 1.84-1.8994 | 0.3185 | 30 | 0.2843 | 597 | X-RAY DIFFRACTION | 15 | 1.8994-1.9673 | 0.2771 | 40 | 0.2662 | 1046 | X-RAY DIFFRACTION | 26 | 1.9673-2.046 | 0.3175 | 80 | 0.2473 | 1621 | X-RAY DIFFRACTION | 40 | 2.046-2.1391 | 0.287 | 149 | 0.2551 | 2394 | X-RAY DIFFRACTION | 60 | 2.1391-2.2519 | 0.2961 | 170 | 0.2331 | 3071 | X-RAY DIFFRACTION | 75 | 2.2519-2.393 | 0.2629 | 175 | 0.2237 | 3489 | X-RAY DIFFRACTION | 85 | 2.393-2.5778 | 0.2747 | 213 | 0.2321 | 3955 | X-RAY DIFFRACTION | 96 | 2.5778-2.8372 | 0.2702 | 210 | 0.2264 | 4133 | X-RAY DIFFRACTION | 100 | 2.8372-3.2477 | 0.2503 | 247 | 0.2065 | 4107 | X-RAY DIFFRACTION | 100 | 3.2477-4.0917 | 0.233 | 220 | 0.1645 | 4175 | X-RAY DIFFRACTION | 100 | 4.0917-59.7183 | 0.1594 | 236 | 0.141 | 4347 | X-RAY DIFFRACTION | 100 |
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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 | 0.056 | 0.0832 | -0.211 | 1.3043 | -1.6204 | 2.083 | 0.0102 | -0.1799 | -0.0314 | 0.4229 | -0.0769 | 0.0071 | 0.1502 | -0.0723 | 0.1128 | 0.2488 | 0.0257 | -0.0196 | 0.2969 | 0.012 | 0.282 | 90.7379 | -19.1305 | -4.4506 | 2 | 2.3737 | -0.7574 | -1.26 | 0.7604 | 0.6571 | 1.6664 | -0.0068 | -0.3129 | -0.0021 | 0.0441 | 0.0529 | 0.058 | 0.0301 | 0.1868 | -0.0364 | 0.1045 | -0.0002 | -0.024 | 0.1441 | 0.0047 | 0.0963 | 70.8353 | -1.2882 | -4.6442 | 3 | 2.292 | 0.516 | -0.3342 | 0.8825 | 0.4222 | 2.2594 | -0.0826 | 0.0166 | 0.0725 | 0.1146 | -0.0657 | 0.2081 | 0.0315 | -0.3489 | -0.0094 | 0.1421 | 0.0135 | 0.0134 | 0.0997 | -0.0105 | 0.17 | 71.5241 | -46.0339 | 0.3967 | 4 | 3.4772 | -0.4674 | 0.232 | 3.0673 | 0.0572 | 2.156 | 0.0315 | -0.4305 | 0.806 | 0.2824 | 0.1394 | -0.1838 | -0.4178 | 0.3555 | 0.0856 | 0.2632 | -0.0431 | 0.0166 | 0.3746 | -0.0868 | 0.3235 | 62.5242 | -26.8106 | 19.3072 | 5 | 2.6135 | 0.3871 | 0.1077 | 1.0623 | 0.4229 | 2.2944 | -0.0313 | -0.0454 | 0.1487 | 0.1068 | -0.0212 | 0.1301 | -0.1964 | -0.0227 | -0.0486 | 0.1138 | 0.0164 | 0.0066 | 0.0805 | 0.0206 | 0.1075 | 80.4942 | -42.6846 | 0.9393 |
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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 21 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 22 through 266 )3 | X-RAY DIFFRACTION | 3 | chain 'E' and (resid 12 through 117 )4 | X-RAY DIFFRACTION | 4 | chain 'E' and (resid 118 through 192 )5 | X-RAY DIFFRACTION | 5 | chain 'E' and (resid 193 through 265 ) | | | | |
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