ソフトウェア | 名称 | バージョン | 分類 |
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MxCuBE | | 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 | | 位相決定 | PHENIX | 1.19 | 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: 1.3→40.34 Å / SU ML: 0.1656 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 17.1991 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 | 0.1737 | 2101 | 3.69 % |
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Rwork | 0.1585 | 54826 | - |
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obs | 0.159 | 56927 | 99.3 % |
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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: 20.81 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.3→40.34 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1742 | 0 | 63 | 250 | 2055 |
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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_d0.0071 | 1913 | X-RAY DIFFRACTION | f_angle_d0.9977 | 2619 | X-RAY DIFFRACTION | f_chiral_restr0.0865 | 317 | X-RAY DIFFRACTION | f_plane_restr0.0065 | 337 | X-RAY DIFFRACTION | f_dihedral_angle_d18.5924 | 659 | | | | | |
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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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1.3-1.33 | 0.3337 | 127 | 0.3639 | 3306 | X-RAY DIFFRACTION | 91.52 | 1.33-1.36 | 0.3548 | 136 | 0.3298 | 3561 | X-RAY DIFFRACTION | 98.12 | 1.36-1.4 | 0.305 | 140 | 0.2806 | 3640 | X-RAY DIFFRACTION | 99.87 | 1.4-1.44 | 0.2318 | 139 | 0.2259 | 3629 | X-RAY DIFFRACTION | 100 | 1.44-1.49 | 0.1848 | 138 | 0.1961 | 3618 | X-RAY DIFFRACTION | 100 | 1.49-1.54 | 0.1896 | 140 | 0.1678 | 3634 | X-RAY DIFFRACTION | 99.97 | 1.54-1.6 | 0.1949 | 139 | 0.1724 | 3646 | X-RAY DIFFRACTION | 100 | 1.6-1.67 | 0.1976 | 141 | 0.1759 | 3668 | X-RAY DIFFRACTION | 100 | 1.67-1.76 | 0.1811 | 141 | 0.1574 | 3685 | X-RAY DIFFRACTION | 100 | 1.76-1.87 | 0.1781 | 140 | 0.1451 | 3645 | X-RAY DIFFRACTION | 100 | 1.87-2.02 | 0.1756 | 141 | 0.1405 | 3683 | X-RAY DIFFRACTION | 100 | 2.02-2.22 | 0.156 | 141 | 0.1408 | 3690 | X-RAY DIFFRACTION | 99.97 | 2.22-2.54 | 0.1449 | 143 | 0.1395 | 3733 | X-RAY DIFFRACTION | 99.97 | 2.54-3.2 | 0.1705 | 144 | 0.1507 | 3748 | X-RAY DIFFRACTION | 100 | 3.2-40.34 | 0.1537 | 151 | 0.1469 | 3940 | X-RAY DIFFRACTION | 99.93 |
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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 | 4.2555281809 | 0.484619844209 | 0.118255874386 | 2.85218346111 | -0.638393852046 | 2.50809023738 | -0.0548981403069 | -0.0344380249893 | 0.0467679093912 | 0.183646410718 | 0.00131678015623 | 0.229683399266 | -0.142507471768 | -0.134834003661 | 0.0395369072061 | 0.118145631175 | 0.00923864998632 | 0.0182353771254 | 0.088554414999 | -0.0149880374555 | 0.105646727162 | -13.1101007753 | 15.2697221408 | 7.48819095204 | 2 | 0.771633478131 | 0.220093906524 | 0.178816771171 | 1.18242329042 | 0.0242464084307 | 1.02177102776 | -0.00576775649608 | 0.0129099801638 | -0.0317856893246 | 0.019302871096 | -0.0185989833564 | 0.0555947361114 | 0.0366558379889 | -0.0480751962737 | 0.021475694437 | 0.103496602467 | -0.00967153219069 | 0.00347830815818 | 0.130191696243 | -0.000321563040374 | 0.122902854707 | -11.9655378643 | 2.85231347784 | 1.25626862474 | 3 | 1.04585443924 | 0.234205050139 | 0.224254411858 | 1.1732642083 | 0.0609849297896 | 2.125517636 | -0.000760841737345 | 0.0973277434326 | -0.156805438946 | -0.0789030327581 | 0.0178796489966 | -0.11768346243 | 0.181061877361 | 0.07438599629 | -0.0172905653071 | 0.138187786527 | -0.0060290823796 | 0.00866593040746 | 0.13319704993 | -0.0145483559988 | 0.146990427003 | -7.13633594673 | -4.39843277032 | -6.39715666191 | 4 | 1.04621495428 | -0.309961985972 | 0.714730100884 | 1.73989661831 | 0.193302564557 | 1.66021968996 | -0.0696512725128 | 0.00579020253264 | -0.0775418867189 | -0.0364827048468 | -0.0124363028502 | -0.123571784425 | -0.0886509627253 | 0.0661286843435 | 0.0756873590089 | 0.140619826782 | -0.0125158326368 | -0.00176593105007 | 0.137889133205 | -0.00980005536005 | 0.0984107398351 | -10.4598033255 | 3.300967823 | 4.65687729248 |
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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 147 )64 - 147 | 43 - 126 | 3 | 3 | chain 'A' and (resid 148 through 223 )148 - 223 | 127 - 202 | 4 | 4 | chain 'A' and (resid 224 through 247 )224 - 247 | 203 - 226 | | | | |
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