ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.18.2_3874精密化 | MxCuBE | | データ収集 | XDS | | データスケーリング | Coot | | モデル構築 | PHASER | 1.18.2_3874位相決定 | XDS | | データ削減 | | |
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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: 1.66→36.28 Å / SU ML: 0.1997 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 25.0786 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 | 0.2036 | 1397 | 5 % |
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Rwork | 0.1745 | 26534 | - |
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obs | 0.1759 | 27931 | 99.86 % |
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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: 36.32 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.66→36.28 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1741 | 0 | 50 | 114 | 1905 |
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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 | 1863 | X-RAY DIFFRACTION | f_angle_d1.0408 | 2554 | X-RAY DIFFRACTION | f_chiral_restr0.0593 | 313 | X-RAY DIFFRACTION | f_plane_restr0.0058 | 326 | X-RAY DIFFRACTION | f_dihedral_angle_d17.4709 | 634 | | | | | |
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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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1.66-1.72 | 0.3243 | 135 | 0.3312 | 2563 | X-RAY DIFFRACTION | 99.37 | 1.72-1.79 | 0.372 | 137 | 0.2932 | 2622 | X-RAY DIFFRACTION | 99.78 | 1.79-1.87 | 0.2982 | 137 | 0.2428 | 2604 | X-RAY DIFFRACTION | 99.96 | 1.87-1.97 | 0.2559 | 139 | 0.211 | 2633 | X-RAY DIFFRACTION | 99.86 | 1.97-2.09 | 0.2235 | 138 | 0.1892 | 2614 | X-RAY DIFFRACTION | 99.85 | 2.09-2.25 | 0.2222 | 139 | 0.1803 | 2640 | X-RAY DIFFRACTION | 99.96 | 2.25-2.48 | 0.2299 | 139 | 0.183 | 2648 | X-RAY DIFFRACTION | 100 | 2.48-2.84 | 0.2269 | 141 | 0.1882 | 2666 | X-RAY DIFFRACTION | 99.96 | 2.84-3.57 | 0.1999 | 142 | 0.1798 | 2704 | X-RAY DIFFRACTION | 99.93 | 3.58-36.28 | 0.1506 | 150 | 0.1349 | 2840 | X-RAY DIFFRACTION | 99.97 |
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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 | 8.36886224713 | 1.53287750844 | -0.192726832195 | 5.61588900436 | -1.40897626173 | 3.55109367143 | -0.136514029247 | 0.0436977755987 | -0.0245968317045 | 0.326631901697 | 0.0433823094261 | 0.21000385109 | -0.266407904638 | -0.305480110489 | 0.0931573825084 | 0.270685065189 | 0.0359191186526 | 0.0255972864049 | 0.228314701982 | -0.0278155544774 | 0.203011111477 | -12.9365830843 | 15.1295354584 | 7.33096370393 | 2 | 1.26543507091 | 0.547181163913 | 0.348943938757 | 2.61057270944 | 0.381179233361 | 2.93510200856 | -0.0179654424992 | 0.0308576447573 | -0.141121962816 | -0.0224597693398 | 0.00526389150376 | -0.0290129085968 | 0.335817727782 | -0.120025373145 | 0.015072918514 | 0.257896917695 | -0.0188889393484 | 0.0123952593223 | 0.262102451393 | -0.00760860738395 | 0.254794720379 | -9.79542941755 | -0.57426668589 | -2.92830039483 | 3 | 4.11032481829 | -0.596205949435 | 0.953586991909 | 3.37300066462 | 1.07833183915 | 2.05589546938 | -0.0784021697716 | -0.16822018648 | -0.171179646632 | 0.109522454081 | -0.0710484420758 | -0.186846441418 | 0.118684396422 | -0.0503716560715 | 0.106318495346 | 0.264182694724 | -0.0459654957551 | 0.00776225789715 | 0.238238119047 | -0.023454837103 | 0.145981410612 | -10.7781469585 | 2.90301704429 | 4.36230927763 |
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精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION / Auth asym-ID: A / Label asym-ID: A ID | Refine TLS-ID | Selection details | Auth seq-ID | Label seq-ID |
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1 | 1 | chain 'A' and (resid 0 through 63 )0 - 63 | 1 - 42 | 2 | 2 | chain 'A' and (resid 64 through 223 )64 - 223 | 43 - 212 | 3 | 3 | chain 'A' and (resid 224 through 247 )224 - 247 | 213 - 239 | | | |
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