ソフトウェア | 名称 | バージョン | 分類 |
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Blu-Ice | | データ収集 | PHASER | | 位相決定 | PHENIX | (phenix.refine: 1.8.4_1496)精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.998→18.13 Å / SU ML: 0.16 / σ(F): 1.36 / 位相誤差: 21.1 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2056 | 385 | 4.95 % | RANDOM |
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Rwork | 0.1587 | - | - | - |
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obs | 0.1611 | 7783 | 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: 1.998→18.13 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 982 | 0 | 0 | 57 | 1039 |
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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_d0.008 | 1004 | X-RAY DIFFRACTION | f_angle_d1.121 | 1356 | X-RAY DIFFRACTION | f_dihedral_angle_d12.445 | 357 | X-RAY DIFFRACTION | f_chiral_restr0.042 | 142 | X-RAY DIFFRACTION | f_plane_restr0.005 | 181 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection obs | % reflection obs (%) |
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1.9983-2.287 | 0.215 | 122 | 0.1503 | 2396 | 2396 | 99 | 2.287-2.8795 | 0.2675 | 113 | 0.1811 | 2463 | 2463 | 100 | 2.8795-18.1303 | 0.1834 | 150 | 0.1513 | 2539 | 2539 | 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 | 0.4866 | -0.178 | 0.0354 | 6.6633 | -0.8721 | 1.4402 | -0.0814 | -0.1352 | -0.0833 | 0.0714 | 0.3197 | 0.4506 | 0.0459 | -0.0838 | -0.1915 | 0.1575 | -0.0037 | 0.003 | 0.1904 | -0.029 | 0.1739 | -20.4128 | -5.7102 | -7.9047 | 2 | 1.8104 | 0.7153 | 0.5988 | 1.7551 | -1.0021 | 2.1924 | 0.1131 | 0.1846 | 0.2845 | -0.2404 | -0.006 | 0.0836 | -0.0788 | -0.1421 | -0.0836 | 0.2246 | 0.0375 | 0.0485 | 0.27 | 0.0612 | 0.1871 | -19.7043 | 7.9502 | -12.6726 | 3 | 2.7665 | 0.9092 | -0.798 | 1.8802 | -0.0659 | 1.2449 | -0.104 | -0.0111 | 0.0559 | -0.0464 | -0.0209 | -0.0661 | -0.0012 | 0.0827 | 0.0905 | 0.156 | 0.0076 | 0.0057 | 0.132 | 0.0085 | 0.1513 | -14.0681 | 3.9956 | -0.5454 | 4 | 1.1011 | 0.3938 | -0.4546 | 1.8475 | 0.3918 | 0.8581 | -0.0289 | -0.0007 | 0.052 | 0.0639 | -0.0324 | -0.0842 | 0.0698 | 0.0467 | 0.0902 | 0.1522 | 0.0141 | -0.0079 | 0.177 | 0.0163 | 0.1676 | -13.2014 | -1.7025 | -4.7912 | 5 | 3.6358 | 1.7513 | -0.8467 | 1.699 | 0.9586 | 2.3787 | -0.153 | -0.318 | 0.6321 | 0.184 | 0.2176 | 0.1545 | 0.2508 | 0.1284 | -0.0254 | 0.1527 | -0.0249 | -0.0367 | 0.2423 | -0.0107 | 0.2541 | -12.6307 | 15.2951 | -1.1369 | 6 | 3.0715 | 1.468 | -1.0958 | 7.248 | -0.7163 | 0.6366 | -0.0942 | -0.118 | 0.2121 | -0.1837 | 0.0601 | 0.4074 | -0.1733 | -0.2208 | 0.0598 | 0.1584 | 0.0216 | 0.0293 | 0.184 | 0.0394 | 0.1807 | -22.2335 | 8.9849 | -0.5159 | 7 | 0.1674 | 0.1298 | -0.0532 | 0.1018 | -0.0174 | 0.3981 | 0.2141 | -0.0905 | -0.5307 | 0.0038 | 0.0195 | 0.4433 | -0.0271 | -0.0348 | -0.084 | 0.1403 | 0.002 | 0.0032 | 0.1943 | 0.0509 | 0.2637 | -18.4132 | -17.5961 | -0.3412 |
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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 17 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 18 through 32 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 33 through 60 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 61 through 99 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 100 through 110 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 111 through 120 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 121 through 130 ) | | | | | | |
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