ソフトウェア | 名称 | バージョン | 分類 |
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MxCuBE | 3 | データ収集 | XDS | | データ削減 | XDS | | データスケーリング | Coot | | モデル構築 | PHASER | 1.19.2_4158位相決定 | PHENIX | 1.19.2_4158精密化 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 7NCZ 解像度: 1.47→37.15 Å / SU ML: 0.2271 / 交差検証法: FREE R-VALUE / σ(F): 1.33 / 位相誤差: 25.4625 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1941 | 2079 | 3.06 % |
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Rwork | 0.1701 | 65904 | - |
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obs | 0.1708 | 67983 | 99.62 % |
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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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原子変位パラメータ | Biso mean: 25.88 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.47→37.15 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1752 | 0 | 73 | 126 | 1951 |
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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_d0.0079 | 1941 | X-RAY DIFFRACTION | f_angle_d1.0676 | 2665 | X-RAY DIFFRACTION | f_chiral_restr0.0858 | 327 | X-RAY DIFFRACTION | f_plane_restr0.007 | 344 | X-RAY DIFFRACTION | f_dihedral_angle_d14.1201 | 662 | | | | | |
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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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1.47-1.5 | 0.4077 | 129 | 0.4513 | 4216 | X-RAY DIFFRACTION | 95.54 | 1.5-1.54 | 0.3745 | 140 | 0.3715 | 4426 | X-RAY DIFFRACTION | 99.87 | 1.54-1.58 | 0.3127 | 142 | 0.3192 | 4401 | X-RAY DIFFRACTION | 99.96 | 1.58-1.63 | 0.271 | 132 | 0.2897 | 4384 | X-RAY DIFFRACTION | 99.96 | 1.63-1.68 | 0.2769 | 144 | 0.2496 | 4452 | X-RAY DIFFRACTION | 99.91 | 1.68-1.74 | 0.2758 | 140 | 0.2205 | 4396 | X-RAY DIFFRACTION | 99.91 | 1.74-1.81 | 0.2323 | 137 | 0.1879 | 4376 | X-RAY DIFFRACTION | 99.98 | 1.81-1.89 | 0.1973 | 135 | 0.1733 | 4396 | X-RAY DIFFRACTION | 99.93 | 1.89-1.99 | 0.2031 | 143 | 0.1455 | 4428 | X-RAY DIFFRACTION | 99.87 | 1.99-2.11 | 0.2123 | 138 | 0.1444 | 4413 | X-RAY DIFFRACTION | 99.96 | 2.11-2.28 | 0.1745 | 138 | 0.1362 | 4423 | X-RAY DIFFRACTION | 99.89 | 2.28-2.51 | 0.1853 | 140 | 0.1481 | 4381 | X-RAY DIFFRACTION | 99.87 | 2.51-2.87 | 0.1875 | 142 | 0.1571 | 4426 | X-RAY DIFFRACTION | 99.89 | 2.87-3.61 | 0.1435 | 136 | 0.1605 | 4375 | X-RAY DIFFRACTION | 99.91 | 3.61-37.15 | 0.1587 | 143 | 0.1356 | 4411 | X-RAY DIFFRACTION | 99.87 |
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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 | 3.51726912591 | 0.723198493915 | 0.703355034377 | 3.01421099798 | -0.00919263871898 | 2.25986241833 | 0.00440138227754 | -0.0671099837325 | 0.102757830642 | 0.121725492187 | -0.0391555084871 | 0.0227417398422 | -0.288440615298 | -0.0922539498828 | 0.0336199083275 | 0.19993863599 | 0.0265820242143 | 0.012661957061 | 0.116042961992 | -0.0116956899824 | 0.124152627916 | -14.621 | 11.665 | 9.485 | 2 | 0.604973744947 | 0.104077061818 | -0.263858120827 | 1.11866539813 | 0.130025558113 | 2.47945938446 | -0.023657143109 | 0.0531462073939 | -0.076523011852 | -0.0919520137913 | -0.000211378308496 | -0.0082437246 | 0.0503037150615 | 0.0662622767325 | 0.0210401000178 | 0.190537608232 | 0.00900656078142 | -0.00779301772537 | 0.146459423872 | -0.00757366124351 | 0.18515939477 | -9.336 | -1.774 | -4.213 | 3 | 2.89049513183 | 1.93350049467 | -1.32551007583 | 2.1977804759 | -1.00689173218 | 4.37228374769 | -0.0134539249282 | -0.0115509097178 | -0.02487659897 | -0.0678434564444 | 0.0295175187213 | -0.0273580313542 | -0.0893560063915 | -0.0371776434472 | -0.050561049 | 0.168842350119 | 0.0458868343678 | -0.0133180444566 | 0.0937632121209 | -0.0116420835314 | 0.171691389716 | -12.081 | 2.381 | 5.179 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | ( CHAIN A AND RESID 0:77 )A0 - 77 | 2 | X-RAY DIFFRACTION | 2 | ( CHAIN A AND RESID 78:223 )A78 - 223 | 3 | X-RAY DIFFRACTION | 3 | ( CHAIN A AND RESID 224:247 )A224 - 247 | | | | | | |
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