ソフトウェア | 名称 | バージョン | 分類 |
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Aimless | 1.16_3549精密化 | PHENIX | 1.16_3549精密化 | xia2 | | 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: 単波長異常分散 / 解像度: 2→36.57 Å / SU ML: 0.1801 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 28.7532
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2371 | 1131 | 4.94 % |
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Rwork | 0.1901 | - | - |
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obs | 0.1923 | 22899 | 99.34 % |
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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 |
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原子変位パラメータ | Biso mean: 39.17 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→36.57 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2200 | 0 | 31 | 240 | 2471 |
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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_d0.0033 | 2275 | X-RAY DIFFRACTION | f_angle_d0.6056 | 3080 | X-RAY DIFFRACTION | f_chiral_restr0.0466 | 345 | X-RAY DIFFRACTION | f_plane_restr0.0031 | 387 | X-RAY DIFFRACTION | f_dihedral_angle_d2.8887 | 1336 | | | | | |
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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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2-2.09 | 0.2792 | 134 | 0.235 | 2588 | X-RAY DIFFRACTION | 97.04 | 2.09-2.2 | 0.2734 | 143 | 0.2082 | 2694 | X-RAY DIFFRACTION | 99.79 | 2.2-2.34 | 0.2521 | 155 | 0.2054 | 2655 | X-RAY DIFFRACTION | 99.86 | 2.34-2.52 | 0.2461 | 130 | 0.2055 | 2722 | X-RAY DIFFRACTION | 99.93 | 2.52-2.77 | 0.316 | 155 | 0.2139 | 2724 | X-RAY DIFFRACTION | 99.86 | 2.77-3.17 | 0.258 | 150 | 0.2021 | 2710 | X-RAY DIFFRACTION | 99.76 | 3.17-4 | 0.1792 | 121 | 0.1726 | 2751 | X-RAY DIFFRACTION | 98.49 | 4-36.57 | 0.21 | 143 | 0.1679 | 2924 | X-RAY DIFFRACTION | 99.9 |
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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 | 2.55524374299 | -0.176195036227 | 0.0441175640481 | 0.17772050118 | -1.03254079539 | 6.70825015261 | 0.235852066923 | 0.0462058347093 | -0.37955227961 | 1.34931177066 | -0.11204028348 | 0.174054768481 | 0.243817045123 | -0.0455827162303 | -0.250512301796 | 0.818402729811 | -0.0155119692812 | 0.0975168965066 | 0.206717248374 | 0.0830102863545 | 0.320323915663 | -9.22126329301 | 34.7192642474 | -15.7718356896 | 2 | 0.283968936001 | -0.356218867756 | 0.226667382089 | 1.02040161844 | -1.20104470291 | 1.36261921664 | -0.0238264950857 | -0.0579428555817 | 0.0174055411196 | 0.0257022980143 | 0.0440346958359 | 0.0494383685721 | -0.0690099013405 | 0.0018818206231 | -0.0361271071259 | 0.255069405345 | -0.0250832876695 | -0.00359259815391 | 0.226971920434 | -0.011607436164 | 0.217417836238 | 4.45378142574 | 23.2553895091 | -20.6039149962 | 3 | 8.52283359784 | 0.492473404261 | 7.42062983422 | 2.1040573293 | -0.307257740794 | 7.93119225409 | 0.254516355805 | -0.0358146126677 | -0.225309048224 | 0.164966636622 | -0.0701061275812 | 0.194672959815 | 0.442355287158 | -0.0482548956446 | -0.228328310114 | 0.201275636336 | 0.0268107857508 | 0.0650735895997 | 0.173136841298 | -0.00855550973339 | 0.164786751348 | 1.93590744647 | 14.0619381897 | -14.3395764219 | 4 | 2.25271852815 | 1.01998838999 | 2.60424384157 | 1.82621454292 | 0.827689596909 | 7.02918779648 | 0.109719088316 | -0.124598640097 | -0.0205367536203 | 0.170871375894 | -0.055265896742 | 0.0942930416959 | 0.155603135482 | -0.191076488963 | -0.0501279365504 | 0.189346644694 | 0.018985027251 | 0.042994337031 | 0.168453499175 | -0.00554305171429 | 0.170049118159 | 3.31976626897 | 15.815879866 | -14.5471447705 | 5 | 7.39911427686 | 0.604617262148 | 3.89372717091 | 0.952878456056 | -0.747054816784 | 5.16933250693 | -0.317804553504 | 0.308796094134 | 0.338580208532 | 0.22116725371 | -0.0725184262948 | -0.0169418384584 | -1.08430249404 | 0.537937471611 | 0.356783246946 | 0.32836729327 | -0.0628953558503 | 0.00519753731065 | 0.212286470873 | 0.0153919163889 | 0.224405737508 | 14.4798433105 | 24.6764397954 | -17.2807430614 | 6 | 0.684993309491 | -1.54561638809 | -0.112265530764 | 6.57983409013 | -0.415378446641 | 0.693393043262 | -0.0760710428281 | -0.00848526855865 | 0.0702080302093 | 0.335098281226 | 0.0584078939036 | -0.0559908466794 | -0.233973719365 | 0.0639486525572 | 0.00324985866839 | 0.318038391829 | -0.0276263901222 | -0.0382227598013 | 0.206023681976 | -0.00209318823971 | 0.159419140668 | 2.23436712521 | 33.1911957458 | -26.5852985456 | 7 | 0.594998106629 | -0.23351311767 | 0.0304861937249 | 0.278372007754 | 0.0110675381049 | 3.42704391536 | 0.192049490567 | -0.126093450512 | -0.0164512219565 | 1.58643991284 | -0.0182079046057 | -0.360950122152 | -0.278982862888 | 0.0741181186199 | -0.0432019096488 | 1.18452807874 | -0.0715788804527 | -0.0537701632372 | 0.306201253733 | 0.00183381348818 | 0.286982326834 | 0.94030648653 | 45.3595002477 | -13.4901871475 | 8 | 6.20428698799 | -2.7750501346 | -6.12665247455 | 1.35471402469 | 3.22255907739 | 8.04686322173 | -0.0419154519815 | -0.650600125908 | 0.0600431942884 | 1.23908492197 | 0.0837826432388 | -0.0897722198616 | -0.0549443257247 | 0.583615362403 | -0.126690507469 | 1.31265020257 | -0.170538915269 | -0.156316803265 | 0.410491082896 | 0.0130955172769 | 0.418945245799 | 1.99801156667 | 42.1097297245 | -5.83973373115 | 9 | 0.667982834089 | 0.0327086145614 | -0.507662852744 | 0.159638614677 | -0.648696706418 | 4.69542028642 | 0.155890689264 | -0.177719529319 | -0.0587815347914 | 1.29468339638 | -0.0186458501146 | -0.0474242020676 | -0.15582690443 | -0.0564508280611 | -0.0513571455926 | 1.00173368533 | -0.0390937898409 | -0.0145883897016 | 0.276804156149 | 0.0344085097325 | 0.262459752321 | -2.54780330925 | 45.756055211 | -15.0948022309 |
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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 144 through 158 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 159 through 203 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 204 through 232 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 233 through 283 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 143 through 158 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 159 through 188 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 189 through 244 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 245 through 252 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 253 through 283 ) | | | | | | | | |
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