ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.19.2_4158精密化 | ADDREF | | データ削減 | Aimless | | データスケーリング | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.3→24.43 Å / SU ML: 0.3698 / 交差検証法: FREE R-VALUE / σ(F): 1.33 / 位相誤差: 32.6724 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 | 0.2706 | 1132 | 5.15 % |
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Rwork | 0.2437 | 20864 | - |
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obs | 0.2452 | 21996 | 96.84 % |
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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: 65.04 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.3→24.43 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 1440 | 22 | 32 | 1494 |
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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_d0.0039 | 1621 | X-RAY DIFFRACTION | f_angle_d0.7152 | 2522 | X-RAY DIFFRACTION | f_chiral_restr0.0316 | 337 | X-RAY DIFFRACTION | f_plane_restr0.0059 | 68 | X-RAY DIFFRACTION | f_dihedral_angle_d12.638 | 804 | | | | | |
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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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2.3-2.41 | 0.3539 | 171 | 0.3301 | 2632 | X-RAY DIFFRACTION | 98.63 | 2.41-2.53 | 0.37 | 115 | 0.3224 | 2687 | X-RAY DIFFRACTION | 99.05 | 2.53-2.69 | 0.4194 | 132 | 0.3374 | 2680 | X-RAY DIFFRACTION | 98.84 | 2.69-2.9 | 0.3765 | 144 | 0.3349 | 2622 | X-RAY DIFFRACTION | 97.77 | 2.9-3.19 | 0.2718 | 126 | 0.2767 | 2591 | X-RAY DIFFRACTION | 96.35 | 3.19-3.65 | 0.2656 | 133 | 0.2186 | 2641 | X-RAY DIFFRACTION | 96.59 | 3.65-4.59 | 0.1982 | 168 | 0.193 | 2536 | X-RAY DIFFRACTION | 95.31 | 4.6-24.43 | 0.263 | 143 | 0.2185 | 2475 | X-RAY DIFFRACTION | 92.35 |
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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 | 2.40770296888 | -0.242336009148 | 0.156868791478 | 1.21524502899 | -0.512877674635 | 2.95684087125 | -0.187475276902 | 0.385304530248 | 0.243357202488 | -0.121984808562 | -0.185428265694 | -0.270904441785 | -0.28653382308 | 0.347272429772 | 0.326166615336 | 0.355361159621 | -0.034657572586 | -0.0303349431152 | 0.387775073891 | 0.054110836337 | 0.413650008097 | 33.4967685531 | 3.47711915749 | 40.6796120763 | 2 | 6.06795888759 | -0.746152221689 | -3.21479232032 | 0.116756653304 | 0.681315988066 | 5.47666182324 | 0.186260247734 | 1.05483129131 | 0.450429643348 | -0.747139424517 | -0.00569276443309 | -0.682126381349 | -0.455382486708 | 0.383499371165 | -0.635734873082 | 1.96427998737 | 0.0800796789615 | 1.55622158795 | 1.17881325212 | -0.319793257595 | 1.92055316937 | 45.0763331609 | -15.1615909145 | 20.7389759619 | 3 | 4.13710278708 | -0.365031900352 | -0.214533648727 | 4.55895745186 | 0.903381539634 | 3.80856955591 | -0.284918655286 | 0.162386234301 | 0.241175464091 | -0.371472074922 | 0.0135438453763 | -0.462692110277 | -0.224568955765 | 0.43737062039 | 0.198249099453 | 0.356271665106 | 0.0101996944945 | 0.0212306759972 | 0.47723011969 | 0.0152312900497 | 0.366916637864 | 32.5288980247 | 3.30089787454 | 35.9495192657 | 4 | 1.2615588318 | 0.198172348261 | -0.102704980066 | 2.2389648755 | -0.995439575742 | 1.04168390472 | -0.309425811159 | 0.0553206361081 | 0.53656117268 | 0.201126300474 | -0.0043202417743 | 0.427907331679 | -0.216725216196 | -0.364694433518 | 0.291033066202 | 0.390258644802 | 0.0948656952748 | -0.214084474078 | 0.495359447542 | -0.0122746300788 | 0.596472315667 | 15.7635751083 | 18.5884189893 | 39.0278653032 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Label asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 2 through 21 )AA2 - 21 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 22 through 26 )AA22 - 26 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 27 through 41 )AA27 - 41 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 42 through 69 )AA42 - 69 | | | | | | | | | | | | |
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