ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.20.1_4487: ???)精密化 | HKL-3000 | | データスケーリング | HKL-3000 | | データ削減 | HKL-3000 | | 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: 1.8→39.61 Å / SU ML: 0.18 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 23.2 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2162 | 1422 | 5.29 % |
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Rwork | 0.1885 | - | - |
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obs | 0.1899 | 26877 | 95.98 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 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: 1.8→39.61 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2086 | 0 | 17 | 167 | 2270 |
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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_d0.006 | 2182 | X-RAY DIFFRACTION | f_angle_d0.829 | 2968 | X-RAY DIFFRACTION | f_dihedral_angle_d14.432 | 799 | X-RAY DIFFRACTION | f_chiral_restr0.052 | 332 | X-RAY DIFFRACTION | f_plane_restr0.008 | 389 | | | | | |
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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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1.8-1.86 | 0.2953 | 108 | 0.2656 | 1736 | X-RAY DIFFRACTION | 66 | 1.86-1.94 | 0.3334 | 107 | 0.2508 | 2476 | X-RAY DIFFRACTION | 94 | 1.94-2.02 | 0.258 | 172 | 0.2364 | 2600 | X-RAY DIFFRACTION | 100 | 2.02-2.13 | 0.2554 | 137 | 0.2153 | 2620 | X-RAY DIFFRACTION | 100 | 2.13-2.26 | 0.2555 | 177 | 0.212 | 2605 | X-RAY DIFFRACTION | 100 | 2.26-2.44 | 0.2588 | 155 | 0.2088 | 2639 | X-RAY DIFFRACTION | 100 | 2.44-2.68 | 0.2232 | 129 | 0.2049 | 2674 | X-RAY DIFFRACTION | 100 | 2.68-3.07 | 0.2169 | 155 | 0.1856 | 2636 | X-RAY DIFFRACTION | 100 | 3.07-3.87 | 0.1633 | 165 | 0.1644 | 2661 | X-RAY DIFFRACTION | 100 | 3.87-39.61 | 0.1706 | 117 | 0.1485 | 2808 | 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 | 7.0203 | 1.3473 | -0.3095 | 2.8337 | -0.4776 | 0.9772 | 0.1259 | -0.3099 | 0.1923 | 0.2671 | -0.0498 | 0.1446 | -0.0976 | 0.0932 | -0.0889 | 0.2547 | -0.1696 | 0.0788 | 0.2443 | -0.0479 | 0.1878 | -27.172 | 30.4551 | -9.788 | 2 | 1.8916 | 0.0861 | 0.3262 | 1.6604 | 1.5877 | 2.0502 | 0.0726 | -0.0407 | -0.0217 | 0.0454 | 0.1834 | -0.2424 | 0.0775 | 0.3257 | -0.1772 | 0.1563 | 0.094 | -0.0113 | 0.3651 | -0.3591 | 0.271 | 0.6604 | 39.3023 | -4.7183 | 3 | 0.8391 | -0.0275 | 0.9109 | 0.5617 | 0.4578 | 1.6998 | 0.0055 | -0.0274 | -0.0191 | -0.0398 | 0.0732 | -0.0852 | -0.006 | 0.1253 | -0.0757 | 0.0669 | 0.1719 | 0.0409 | 0.3946 | -0.3426 | 0.1535 | -0.6652 | 41.5083 | 2.6957 | 4 | 1.1603 | -0.318 | 0.3258 | 0.116 | -0.1106 | 0.1056 | 0.0402 | -0.0582 | -0.189 | 0.0508 | 0.1887 | -0.1663 | 0.2416 | 0.2964 | -0.0375 | 0.1305 | 0.3682 | -0.1184 | 0.3476 | -0.1741 | 0.2732 | -3.4671 | 34.3174 | 5.4473 | 5 | 1.4431 | 0.201 | 1.0647 | 0.9379 | 0.2796 | 2.3675 | -0.0243 | -0.3406 | -0.1422 | 0.1911 | 0.2924 | -0.1055 | 0.4031 | 0.0562 | -0.1739 | 0.162 | 0.0848 | 0.0106 | 0.2177 | -0.0354 | 0.1369 | -16.5477 | 37.3306 | 6.4667 | 6 | 1.4075 | 0.324 | -0.2206 | 1.4646 | 0.1782 | 1.3573 | -0.0173 | -0.0048 | 0.1206 | -0.0776 | 0.2949 | -0.1233 | -0.0069 | 0.075 | -0.0468 | 0.1097 | 0.0391 | 0.0384 | 0.1492 | -0.0792 | 0.1261 | -17.6982 | 45.2901 | -2.3182 | 7 | 3.7018 | 1.1771 | 0.7024 | 1.0041 | 0.1438 | 0.7867 | -0.0253 | -0.0436 | 0.2279 | -0.0665 | 0.1912 | -0.1535 | -0.2579 | 0.1946 | -0.128 | 0.172 | -0.0154 | 0.0313 | 0.143 | -0.0703 | 0.1697 | -14.6666 | 50.9116 | -4.4141 | 8 | 1.0437 | 0.566 | -0.2418 | 2.6149 | 2.5949 | 3.4913 | 0.0052 | -0.0361 | 0.0639 | -0.0728 | 0.1923 | -0.3029 | -0.1291 | 0.3924 | -0.2477 | 0.2565 | -0.1897 | 0.1179 | 0.4786 | -0.3824 | 0.338 | 4.3832 | 51.8645 | -7.8378 | 9 | 4.538 | 4.3679 | 5.2629 | 4.6599 | 4.7903 | 6.6328 | -0.0848 | 0.22 | 0.3479 | -0.4703 | 0.1114 | 0.0884 | -0.4653 | 0.1007 | 0.0373 | 0.2993 | 0.0259 | 0.0327 | 0.1311 | -0.0027 | 0.146 | -18.5045 | 51.2441 | -13.6127 |
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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 21 through 34 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 35 through 56 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 57 through 72 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 73 through 124 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 125 through 180 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 181 through 222 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 223 through 251 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 252 through 271 )9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 272 through 290 ) | | | | | | | | |
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