ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.17.1_3660精密化 | Coot | 1.17.1_3660モデル構築 | XDS | | データ削減 | Aimless | | データスケーリング | MOLREP | | 位相決定 | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.56→49.04 Å / SU ML: 0.161 / 交差検証法: FREE R-VALUE / σ(F): 1.92 / 位相誤差: 19.6116 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 | 0.1817 | 1414 | 5.06 % |
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Rwork | 0.1573 | 26542 | - |
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obs | 0.1585 | 27956 | 81.29 % |
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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: 18.91 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.56→49.04 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2299 | 0 | 13 | 133 | 2445 |
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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_d0.0049 | 2502 | X-RAY DIFFRACTION | f_angle_d0.7287 | 3430 | X-RAY DIFFRACTION | f_chiral_restr0.0465 | 374 | X-RAY DIFFRACTION | f_plane_restr0.0048 | 457 | X-RAY DIFFRACTION | f_dihedral_angle_d13.7564 | 901 | | | | | |
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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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1.56-1.62 | 0.2816 | 61 | 0.2505 | 1002 | X-RAY DIFFRACTION | 31.47 | 1.62-1.68 | 0.2958 | 78 | 0.2335 | 1396 | X-RAY DIFFRACTION | 43.75 | 1.68-1.76 | 0.2605 | 99 | 0.2242 | 1966 | X-RAY DIFFRACTION | 60.56 | 1.76-1.85 | 0.2349 | 162 | 0.2029 | 2815 | X-RAY DIFFRACTION | 87.95 | 1.85-1.97 | 0.2021 | 178 | 0.1752 | 3122 | X-RAY DIFFRACTION | 96.24 | 1.97-2.12 | 0.1944 | 165 | 0.1562 | 3127 | X-RAY DIFFRACTION | 96.85 | 2.12-2.33 | 0.1694 | 157 | 0.1321 | 3180 | X-RAY DIFFRACTION | 97.6 | 2.33-2.67 | 0.179 | 137 | 0.136 | 3268 | X-RAY DIFFRACTION | 98.47 | 2.67-3.36 | 0.1572 | 182 | 0.1449 | 3247 | X-RAY DIFFRACTION | 98.45 | 3.36-49.04 | 0.17 | 195 | 0.1606 | 3419 | X-RAY DIFFRACTION | 98.96 |
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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 | 1.44893504899 | 0.129823361952 | 0.0411271352574 | 1.3805346032 | 0.671637243321 | 6.74443547853 | -0.00197927859013 | -0.00796497159606 | -0.0471647863006 | 0.0213760750815 | 0.00773462098759 | 0.0698294554471 | 0.127839504401 | -0.0901366451689 | -0.0102213009703 | 0.0905938107868 | 0.00105799943729 | -0.00379664575481 | 0.0969575516455 | -0.00705214101753 | 0.1112718843 | -24.2309818317 | 4.17041944789 | -10.0888300807 | 2 | 9.41656089119 | 0.138871018139 | -3.26335440962 | 1.59952195843 | -0.388606663616 | 2.24239318845 | 0.0366830190771 | 0.0947247570544 | 0.0852003067694 | -0.184190717529 | 0.0164674656235 | -0.00345170562844 | -0.0775408716575 | 0.0892023539539 | -0.0577393667579 | 0.171307627283 | -0.0237454228546 | -0.0279825565559 | 0.13119635007 | -0.0248893485816 | 0.0761007671558 | -12.4547806284 | 12.5953370399 | -21.8210668606 | 3 | 2.72810550612 | 0.170914304687 | -0.360583859872 | 0.94572230642 | -0.06912567001 | 0.914042280336 | -0.0595047485548 | 0.122634170802 | -0.0900298717135 | -0.124736477094 | 0.0420618473067 | -0.166283167706 | 0.00186020294501 | 0.241391790892 | 0.0199248475611 | 0.141032895438 | -0.0176818493496 | 0.0140154626601 | 0.169184273436 | -0.0251658043128 | 0.0898637204344 | -1.31498583491 | 12.4683281161 | -17.4871773468 | 4 | 0.732486238575 | 0.0497405162619 | -0.155422923056 | 1.2830172199 | -0.646429645072 | 1.44227993995 | -0.0339010702628 | -0.012695370146 | 0.00597427959671 | 0.00329582126533 | -0.02223478463 | -0.0941314696521 | 0.0541700272743 | 0.0716452902695 | 0.0602144264995 | 0.0892561415326 | 0.00124611010877 | 0.00281991176421 | 0.152568543892 | -0.0202120498309 | 0.0869673557938 | -0.740875907105 | 8.3970065379 | -7.06397374349 | 5 | 0.785417693027 | 1.42737879313 | 0.976638144294 | 6.89775976329 | 2.66891256518 | 2.02945303716 | 0.00252994631846 | -0.0652736764879 | -0.103648756599 | 0.348067930703 | 0.0730081892938 | -0.44441139162 | 0.105318489287 | 0.0999799040609 | -0.071802254254 | 0.0932860244944 | 0.000581970897157 | -0.000555128766762 | 0.147854418648 | 0.00635850441153 | 0.124182840531 | 3.32835100015 | 5.23288462238 | 3.21365949426 | 6 | 1.24365817053 | 0.895587254119 | 0.477592675841 | 2.03015308115 | 0.0311813701047 | 0.735596845671 | -0.0238865709904 | 0.0120903251494 | -0.134700638361 | -0.056055353326 | 0.0546527801737 | 0.0111443870608 | 0.0528698249446 | 0.0175199804351 | -0.0272734658927 | 0.136345245207 | 0.0151748604563 | 0.0147223021316 | 0.1674883386 | -0.00398766073991 | 0.130895718447 | -9.20913810963 | -0.484372089415 | -0.543634917258 | 7 | 2.12220053993 | 0.783950127961 | 0.896240454005 | 2.291512374 | 0.63290416372 | 2.43490226106 | 0.0820296367858 | 0.0307467392637 | -0.135977926741 | -0.0893097952653 | 0.0099588158604 | 0.0557110034367 | 0.215088631031 | -0.0657996796136 | -0.0735941857585 | 0.138490284996 | 0.00734536186783 | 0.000190805429806 | 0.133916620324 | 0.00350227431773 | 0.137202787869 | -21.4964956624 | -5.46039546619 | -5.30096422692 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 4 through 45 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 46 through 76 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 77 through 119 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 120 through 181 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 182 through 196 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 197 through 244 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 245 through 302 ) | | | | | | |
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