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 | XDS | | データ削減 | Aimless | | データスケーリング | AutoSol | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: in-house model of the selenomethionine substituted protein, determined using SAD phasing 解像度: 1.76→46.86 Å / SU ML: 0.1547 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 19.5644 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 | 0.1948 | 1999 | 4.87 % |
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Rwork | 0.1782 | 39081 | - |
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obs | 0.179 | 41080 | 99.65 % |
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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: 32.64 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.76→46.86 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2356 | 0 | 55 | 349 | 2760 |
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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_d0.0029 | 2468 | X-RAY DIFFRACTION | f_angle_d0.7869 | 3346 | X-RAY DIFFRACTION | f_chiral_restr0.043 | 355 | X-RAY DIFFRACTION | f_plane_restr0.0048 | 425 | X-RAY DIFFRACTION | f_dihedral_angle_d18.9056 | 934 | | | | | |
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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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1.76-1.8 | 0.2986 | 136 | 0.3006 | 2663 | X-RAY DIFFRACTION | 96.15 | 1.8-1.85 | 0.3285 | 139 | 0.2487 | 2722 | X-RAY DIFFRACTION | 99.44 | 1.85-1.91 | 0.2421 | 140 | 0.2135 | 2761 | X-RAY DIFFRACTION | 100 | 1.91-1.97 | 0.2461 | 143 | 0.2044 | 2775 | X-RAY DIFFRACTION | 99.97 | 1.97-2.04 | 0.2171 | 142 | 0.1901 | 2773 | X-RAY DIFFRACTION | 99.97 | 2.04-2.12 | 0.2361 | 142 | 0.1775 | 2772 | X-RAY DIFFRACTION | 100 | 2.12-2.22 | 0.1957 | 140 | 0.1695 | 2752 | X-RAY DIFFRACTION | 99.9 | 2.22-2.33 | 0.1971 | 143 | 0.1658 | 2779 | X-RAY DIFFRACTION | 99.97 | 2.33-2.48 | 0.1695 | 143 | 0.1697 | 2806 | X-RAY DIFFRACTION | 100 | 2.48-2.67 | 0.1954 | 143 | 0.1839 | 2794 | X-RAY DIFFRACTION | 99.97 | 2.67-2.94 | 0.205 | 144 | 0.1801 | 2810 | X-RAY DIFFRACTION | 99.93 | 2.94-3.37 | 0.2179 | 145 | 0.1803 | 2830 | X-RAY DIFFRACTION | 99.87 | 3.37-4.24 | 0.1843 | 146 | 0.1643 | 2855 | X-RAY DIFFRACTION | 100 | 4.24-46.86 | 0.1474 | 153 | 0.1686 | 2989 | X-RAY DIFFRACTION | 99.94 |
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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 | -0.00294855291951 | -0.073681162165 | 0.0571091948934 | 1.47565961144 | 0.937045100961 | 1.35115291471 | -0.0482116891217 | 0.0180974928465 | 0.00746048151814 | -0.297368188172 | 0.0237028755622 | -0.000266762126675 | -0.27641998789 | 0.102502118588 | -8.37977936073E-5 | 0.23973326207 | -0.0155905239005 | 0.0117407933925 | 0.219036668504 | 0.0177929393273 | 0.190604616214 | 32.7681058476 | 24.2937797633 | 20.212427167 | 2 | 1.04692631199 | 0.436312042428 | -0.275886927949 | 2.30248452667 | 0.718017818258 | 2.12431532117 | 0.0214030035941 | -0.0234313225131 | -0.0180609600234 | -0.0609948324436 | -0.0329990544145 | 0.351024695696 | -0.247912169228 | -0.130175974399 | -0.00441911770483 | 0.236859608093 | 0.0172083291751 | -0.00485887674027 | 0.191877988799 | -0.00351345339128 | 0.234754904735 | 25.983108035 | 14.5628464015 | 16.150032598 | 3 | 0.191298886889 | 0.240428899275 | -0.0719996487035 | 0.57905975583 | 0.0708379232524 | 0.11316097404 | 0.0429533592395 | 0.186764987505 | 0.00389094481001 | -0.0654325436356 | -0.0964929260376 | 0.212132502574 | -0.0982100517532 | 0.0580654944312 | 9.75357601957E-5 | 0.212991019029 | 0.0162075223198 | -0.020458451632 | 0.239637598445 | 0.00394955456925 | 0.254335568237 | 26.8461863494 | 29.4164220106 | 34.2368219591 | 4 | 1.33205664735 | 0.368022029488 | -0.193946048768 | 1.48082455327 | -0.233447581672 | 1.16569810814 | -0.0844562512367 | -0.10697425627 | -0.115170859575 | 0.0725415111249 | 0.0440617567598 | 0.0220351580999 | 0.0279629292274 | -0.0277617560624 | -3.79426619265E-5 | 0.184149132297 | 0.022390953978 | 0.00759736073932 | 0.207109714762 | 0.0259434314551 | 0.186733098413 | 30.4928350755 | 23.0858119732 | 45.2739251859 |
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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 1 through 85 )1 - 85 | 1 - 85 | 2 | 2 | chain 'A' and (resid 86 through 152 )86 - 152 | 86 - 152 | 3 | 3 | chain 'A' and (resid 153 through 184 )153 - 184 | 153 - 184 | 4 | 4 | chain 'A' and (resid 185 through 290 )185 - 290 | 185 - 290 | | | | |
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