ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.9_1692精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.9→44.764 Å / SU ML: 0.28 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 22.11 / 立体化学のターゲット値: MLHL
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2177 | 2274 | 5.09 % | Random selection |
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Rwork | 0.1823 | - | - | - |
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obs | 0.1841 | 44704 | 99.79 % | - |
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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: 1.9→44.764 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1791 | 0 | 32 | 202 | 2025 |
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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_d0.012 | 1863 | X-RAY DIFFRACTION | f_angle_d1.335 | 2515 | X-RAY DIFFRACTION | f_dihedral_angle_d14.485 | 700 | X-RAY DIFFRACTION | f_chiral_restr0.054 | 278 | X-RAY DIFFRACTION | f_plane_restr0.006 | 318 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION 解像度 (Å) | 最高解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | % reflection obs (%) |
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1.9-1.9413 | | 0.4414 | 176 | 0.3967 | 2516 | 97 | 1.9413-1.9865 | | | 146 | | 2681 | 100 | 1.9865-2.0362 | | 0.2598 | 148 | 0.252 | 2657 | 100 | 2.0362-2.0912 | | 0.2631 | 115 | 0.233 | 2677 | 100 | 2.0912-2.1528 | | | 132 | | 2692 | 100 | 2.1528-2.2222 | | 0.264 | 152 | 0.206 | 2628 | 100 | 2.2222-2.3017 | | 0.2805 | 139 | 0.2459 | 2656 | 100 | 2.3017-2.3938 | | 0.2357 | 109 | 0.1906 | 2695 | 100 | 2.3938-2.5027 | | 0.2086 | 149 | 0.1762 | 2629 | 100 | 2.5027-2.6347 | | 0.1907 | 171 | 0.1817 | 2632 | 100 | 2.6347-2.7997 | | 0.2152 | 138 | 0.1782 | 2677 | 100 | 2.7997-3.0159 | | 0.2417 | 130 | 0.1758 | 2657 | 100 | 3.0159-3.3193 | | 0.2367 | 158 | 0.1702 | 2655 | 100 | 3.3193-3.7993 | | 0.1712 | 157 | 0.1594 | 2620 | 100 | 3.7993-4.7859 | | 0.1712 | 125 | 0.134 | 2680 | 100 | | 4.7859 | 0.1966 | 129 | 0.1629 | 2678 | 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 | 2.399 | -0.4934 | 0.5497 | 6.7001 | -1.4729 | 2.5349 | 0.1634 | -0.0062 | -0.0777 | 0.1774 | -0.1748 | 0.4956 | 0.0096 | -0.2339 | 0.0076 | 0.2412 | 0.0106 | -0.0159 | 0.3161 | -0.0167 | 0.2956 | -0.1374 | 18.5078 | 87.4012 | 2 | 1.8141 | 0.6367 | 0.3711 | 2.3631 | -0.3183 | 1.5979 | -0.0052 | 0.0392 | -0.0716 | -0.0664 | -0.0115 | 0.2825 | 0.1601 | -0.171 | 0.0125 | 0.2332 | 0.005 | -0.0237 | 0.2111 | -0.0198 | 0.2369 | 6.2579 | 16.8472 | 92.4984 | 3 | 3.4236 | 0.3403 | 1.3895 | 1.6965 | 0.5513 | 1.8912 | 0.0973 | -0.334 | -0.2893 | 0.2148 | -0.1163 | -0.2255 | 0.1638 | -0.1071 | -0.0167 | 0.246 | 0.0033 | -0.027 | 0.1981 | 0.017 | 0.1718 | 18.5907 | 14.4457 | 101.3696 | 4 | 1.7054 | -0.1102 | 0.9146 | 2.033 | -0.4546 | 3.1077 | 0.2705 | -0.0829 | -0.1744 | -0.2234 | -0.1647 | 0.0769 | 0.4897 | -0.0495 | -0.0973 | 0.3346 | 0.0065 | -0.008 | 0.2662 | -0.0071 | 0.2558 | 20.0473 | 7.7838 | 101.2216 | 5 | 1.0439 | 0.1288 | 0.0193 | 1.9193 | 0.3344 | 0.9891 | 0.066 | 0.2048 | -0.1386 | -0.1439 | -0.0456 | -0.2043 | 0.2073 | 0.199 | -0.0188 | 0.251 | 0.0479 | 0.0009 | 0.2184 | -0.0031 | 0.198 | 22.7178 | 13.627 | 91.0109 | 6 | 1.9117 | 0.6549 | -0.4599 | 2.0979 | -0.3001 | 1.4017 | -0.0215 | 0.3741 | 0.3357 | -0.1939 | 0.0372 | -0.5842 | -0.3655 | 0.3117 | 0.029 | 0.2626 | -0.0249 | 0.019 | 0.2724 | 0.0031 | 0.3025 | 26.1034 | 26.3484 | 86.4736 | 7 | 0.462 | 0.6647 | 0.3864 | 1.6628 | 0.0724 | 1.686 | -0.1546 | 0.4513 | 0.0871 | -0.0753 | 0.0096 | -0.0917 | -0.0244 | 0.0939 | 0.0334 | 0.2044 | 0.0097 | -0.0185 | 0.1792 | 0.0025 | 0.1776 | 21.0855 | 20.0908 | 83.8806 | 8 | 3.3994 | 0.7835 | 0.0434 | 3.6248 | -0.0938 | 2.6657 | -0.0295 | 0.3863 | 0.3375 | -0.3238 | 0.1164 | 0.3139 | -0.3288 | 0.1585 | 0.0915 | 0.2185 | -0.0445 | -0.0233 | 0.2541 | 0.0313 | 0.2925 | 28.6566 | 39.0931 | 100.2548 | 9 | 3.1796 | -0.9271 | 0.0988 | 4.4655 | 0.0351 | 2.7741 | -0.0007 | 0.4898 | 0.2842 | -0.5279 | 0.1284 | 0.1375 | -0.2549 | 0.0136 | 0.0796 | 0.2664 | -0.0446 | -0.0546 | 0.2045 | 0.042 | 0.2845 | 21.0792 | 36.0504 | 94.8647 | 10 | 2.6528 | 0.3819 | 0.276 | 6.7065 | -1.6759 | 3.302 | -0.0199 | -0.0623 | 0.596 | -0.0305 | 0.1565 | 0.1954 | -0.2075 | -0.3662 | 0.0832 | 0.2509 | -0.0103 | 0.0008 | 0.2166 | -0.0335 | 0.3 | 16.4192 | 35.7694 | 104.1847 | 11 | 2.0439 | 0.8441 | 0.5695 | 2.3801 | 0.0499 | 1.4649 | 0.1513 | -0.1371 | -0.0296 | 0.2932 | -0.0459 | 0.0178 | 0.0981 | -0.2409 | 0.0366 | 0.2727 | -0.0162 | -0.0174 | 0.2006 | -0.0107 | 0.1745 | 14.5901 | 16.2273 | 105.4705 |
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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 134 through 153 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 154 through 185 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 186 through 203 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 204 through 226 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 227 through 260 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 261 through 276 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 277 through 300 )8 | X-RAY DIFFRACTION | 8 | chain 'E' and (resid -3 through 11 ) | 9 | X-RAY DIFFRACTION | 9 | chain 'E' and (resid 12 through 28 )10 | X-RAY DIFFRACTION | 10 | chain 'E' and (resid 29 through 43 )11 | X-RAY DIFFRACTION | 11 | chain 'E' and (resid 44 through 52 ) | | | | | | | | | |
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