ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.11.1_2575: ???)精密化 | XDS | | データ削減 | XDS | | データスケーリング | MOLREP | | 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: 5N6X 解像度: 1.7→48.832 Å / SU ML: 0.24 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 23.94 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2173 | 3204 | 4.84 % |
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Rwork | 0.1874 | - | - |
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obs | 0.1888 | 66191 | 99.31 % |
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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: 1.7→48.832 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4982 | 0 | 0 | 484 | 5466 |
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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 | 5182 | X-RAY DIFFRACTION | f_angle_d0.848 | 7016 | X-RAY DIFFRACTION | f_dihedral_angle_d20.413 | 3104 | X-RAY DIFFRACTION | f_chiral_restr0.053 | 781 | X-RAY DIFFRACTION | f_plane_restr0.005 | 907 | | | | | |
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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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1.7-1.7254 | 0.3471 | 136 | 0.3259 | 2582 | X-RAY DIFFRACTION | 95 | 1.7254-1.7523 | 0.3458 | 144 | 0.3151 | 2737 | X-RAY DIFFRACTION | 100 | 1.7523-1.7811 | 0.2841 | 143 | 0.3034 | 2718 | X-RAY DIFFRACTION | 100 | 1.7811-1.8118 | 0.3173 | 145 | 0.2806 | 2755 | X-RAY DIFFRACTION | 100 | 1.8118-1.8447 | 0.3118 | 142 | 0.2852 | 2709 | X-RAY DIFFRACTION | 99 | 1.8447-1.8802 | 0.3118 | 143 | 0.2772 | 2704 | X-RAY DIFFRACTION | 99 | 1.8802-1.9186 | 0.303 | 129 | 0.2586 | 2762 | X-RAY DIFFRACTION | 99 | 1.9186-1.9603 | 0.2898 | 136 | 0.2368 | 2710 | X-RAY DIFFRACTION | 99 | 1.9603-2.0059 | 0.2698 | 134 | 0.2223 | 2745 | X-RAY DIFFRACTION | 100 | 2.0059-2.0561 | 0.2483 | 139 | 0.2014 | 2751 | X-RAY DIFFRACTION | 100 | 2.0561-2.1117 | 0.2224 | 139 | 0.1945 | 2720 | X-RAY DIFFRACTION | 100 | 2.1117-2.1738 | 0.2547 | 139 | 0.1864 | 2790 | X-RAY DIFFRACTION | 100 | 2.1738-2.244 | 0.2371 | 137 | 0.172 | 2742 | X-RAY DIFFRACTION | 100 | 2.244-2.3242 | 0.2304 | 138 | 0.17 | 2718 | X-RAY DIFFRACTION | 99 | 2.3242-2.4172 | 0.2374 | 141 | 0.1779 | 2742 | X-RAY DIFFRACTION | 100 | 2.4172-2.5272 | 0.2262 | 136 | 0.1779 | 2759 | X-RAY DIFFRACTION | 100 | 2.5272-2.6605 | 0.2365 | 143 | 0.1774 | 2761 | X-RAY DIFFRACTION | 100 | 2.6605-2.8272 | 0.2039 | 140 | 0.1739 | 2752 | X-RAY DIFFRACTION | 100 | 2.8272-3.0454 | 0.2184 | 136 | 0.1748 | 2734 | X-RAY DIFFRACTION | 99 | 3.0454-3.3518 | 0.1522 | 143 | 0.1729 | 2776 | X-RAY DIFFRACTION | 100 | 3.3518-3.8367 | 0.1627 | 139 | 0.1571 | 2752 | X-RAY DIFFRACTION | 99 | 3.8367-4.8331 | 0.1981 | 141 | 0.1505 | 2747 | X-RAY DIFFRACTION | 99 | 4.8331-48.8517 | 0.1856 | 141 | 0.1888 | 2821 | X-RAY DIFFRACTION | 99 |
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精密化 TLS | S33: -0 Å ° / 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 °) | 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 | 0.2388 | -0.1498 | 0.0163 | 0.2109 | 0.3471 | 0.484 | 0.0071 | -0.0065 | -0.0085 | 0.0226 | 0.0085 | 0.0174 | -0.0178 | 0.0252 | 0.1154 | -0.004 | 0.0005 | 0.0908 | -0.0025 | 0.1051 | 5.1593 | -14.1502 | 7.8092 | 2 | 0.4311 | 0.1057 | 0.3279 | 0.1565 | 0.0138 | 0.1194 | 0.012 | 0.0125 | 0.0784 | 0.036 | -0.0157 | 0.0464 | -0.0009 | 0.0632 | 0.1374 | -0.0111 | -0.0006 | 0.1507 | -0.0018 | 0.1163 | 12.0337 | 6.0342 | 22.7644 | 3 | 0.2407 | 0.0209 | 0.1331 | 0.2467 | -0.1054 | 0.419 | 0.0097 | -0.0111 | 0.019 | -0.0117 | -0.0322 | 0.0028 | -0.0386 | 0.0396 | 0.0866 | -0.0026 | 0.01 | 0.1047 | -0.0133 | 0.1218 | 15.5392 | -8.0334 | -17.3912 | 4 | 0.0732 | -0.1584 | -0.079 | 0.064 | 0.3075 | 0.2621 | 0.0663 | 0.0502 | 0.0563 | -0.0143 | -0.0702 | -0.0251 | -0.0763 | -0.0942 | 0.1651 | 0.0177 | 0.0014 | 0.1532 | 0.007 | 0.1796 | -3.8581 | 1.6741 | -26.7481 |
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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 ((resseq 24:213))2 | X-RAY DIFFRACTION | 2 | chain 'A' and ((resseq 214:331))3 | X-RAY DIFFRACTION | 3 | chain 'B' and ((resseq 25:225))4 | X-RAY DIFFRACTION | 4 | chain 'B' and ((resseq 226:344)) | | | |
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