ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.19_4092精密化 | HKL-2000 | | データ削減 | HKL-2000 | | 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: 分子置換 開始モデル: 7SOO 解像度: 1.3→36.19 Å / SU ML: 0.1309 / 交差検証法: FREE R-VALUE / σ(F): 1.38 / 位相誤差: 23.0571 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 | 0.1921 | 1179 | 4.94 % |
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Rwork | 0.183 | 22706 | - |
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obs | 0.1835 | 23885 | 95.48 % |
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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: 23.75 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.3→36.19 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 737 | 77 | 0 | 62 | 876 |
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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_d0.0144 | 849 | X-RAY DIFFRACTION | f_angle_d1.5887 | 1166 | X-RAY DIFFRACTION | f_chiral_restr0.1133 | 133 | X-RAY DIFFRACTION | f_plane_restr0.0138 | 137 | X-RAY DIFFRACTION | f_dihedral_angle_d9.8386 | 144 | | | | | |
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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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1.3-1.36 | 0.2789 | 114 | 0.2427 | 2135 | X-RAY DIFFRACTION | 73.26 | 1.36-1.43 | 0.2564 | 125 | 0.2192 | 2791 | X-RAY DIFFRACTION | 94.55 | 1.43-1.52 | 0.2355 | 159 | 0.1884 | 2909 | X-RAY DIFFRACTION | 99.84 | 1.52-1.64 | 0.1929 | 152 | 0.1717 | 2932 | X-RAY DIFFRACTION | 99.9 | 1.64-1.8 | 0.2268 | 138 | 0.1803 | 2964 | X-RAY DIFFRACTION | 99.94 | 1.8-2.07 | 0.1749 | 169 | 0.1804 | 2938 | X-RAY DIFFRACTION | 99.71 | 2.07-2.6 | 0.1967 | 159 | 0.1811 | 3015 | X-RAY DIFFRACTION | 99.84 | 2.6-36.19 | 0.1786 | 163 | 0.1802 | 3022 | X-RAY DIFFRACTION | 96.52 |
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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 | 0.389476637528 | -0.129433964817 | 0.162308732831 | 0.322382558106 | 0.0435858841362 | 0.293955003097 | 0.0636549139008 | -0.113676774364 | 0.0367602874952 | 0.240186376066 | -0.0879319758257 | 0.0738792273961 | -0.177236476201 | 0.0980715689361 | 0.000258999635594 | 0.161367130858 | -0.0249647904324 | -0.00591860246037 | 0.196029681207 | 0.0156785671088 | 0.130700041345 | 6.81636047408 | 17.5896807093 | 32.9187190335 | 2 | 0.102599444597 | -0.212793127271 | -0.0774494185547 | 0.667946380392 | 0.046288677398 | 0.175347042887 | 0.115094093819 | -0.269700795536 | 0.00760672525788 | 0.188882335123 | -0.367736574531 | -0.198932506741 | -0.506822884485 | 0.433016669876 | -0.170146939879 | 0.239692471027 | -0.0552217214282 | -0.0316264453777 | 0.181077151639 | 0.0316747788216 | 0.1789005913 | 7.60731929603 | 29.5389207254 | 23.610604102 | 3 | 1.28288674519 | -0.205696906315 | 0.370991302068 | 0.519938754605 | -0.0487704175893 | 0.126963709424 | 0.189836377297 | 0.195475266923 | -0.0552815050291 | -0.134345282419 | -0.219354612328 | -0.306196811627 | -0.0233327669149 | 0.518370788793 | -0.0193769323219 | 0.211263497855 | -0.0191544270627 | 0.00491120335612 | 0.198674633786 | 0.0553673231318 | 0.168415316406 | 6.44258411858 | 27.2016546893 | 15.2216278487 | 4 | 0.138674417888 | 0.0552216215999 | 0.16982914097 | 0.0220062640014 | 0.0895929696976 | 0.381772670413 | 0.0176524100997 | 0.290335639666 | 0.274345810382 | -0.131865171738 | 0.29382922747 | 0.819031456256 | 0.13301847664 | -0.415808322643 | 0.0196885180155 | 0.172834252595 | 0.00382664809655 | 0.00484012099559 | 0.192205768211 | 0.0674008826197 | 0.305668227743 | -4.75335008328 | 25.8646138376 | 18.271057093 | 5 | 0.277738661611 | -0.253681774987 | 0.261187309381 | 0.283134052038 | -0.136892083276 | 0.157088177557 | 0.0450662042566 | -0.0672709787498 | -0.127629042719 | -0.0796236692361 | -0.052728222983 | -0.0205348465693 | 0.142274167992 | 0.0738613325796 | -0.000494877749204 | 0.140373041659 | 0.00398932923583 | -0.0014260044203 | 0.188577589863 | 0.0234677191909 | 0.170164977465 | 5.71700079024 | 13.1011561792 | 23.3987333569 | 6 | 0.166272981518 | -0.370841359082 | 0.25957035388 | 1.0817038074 | -0.785211717159 | 1.03215574595 | 0.173210142474 | -0.178843221042 | 0.171978630011 | -0.306182544423 | 0.0378495046997 | 0.447404219688 | 0.177334366936 | -0.15427710196 | 0.0468119781913 | 0.118838828371 | -0.00955363381326 | -0.00863316029668 | 0.167331464465 | 0.00406265415259 | 0.193137969141 | -2.04415663693 | 14.4790386815 | 30.7721515222 | 7 | 0.071422970473 | -0.0113420812677 | -0.0592420995992 | 0.0423057683055 | 0.0598504669513 | 0.0772085247165 | 0.39187563878 | -0.949942257497 | -0.306051234031 | 0.790505494212 | -0.1701957581 | 0.427333711713 | 0.0423911528088 | -0.499690738019 | 0.000476540741693 | 0.348382909381 | -0.0380293193073 | 0.0376861317411 | 0.308637485491 | 0.00342117683228 | 0.274022919802 | -3.26868579586 | 24.2402030122 | 30.9545475415 | 8 | 0.212955232248 | -0.0380455104482 | -0.286265360106 | 0.0241638976843 | 0.00327097624348 | 0.418543304435 | 0.116299380033 | -0.0360910985926 | 0.303051945297 | 0.109964728326 | -0.0497770832602 | 0.610404839779 | -0.305869483266 | -0.556557442202 | 0.038719422401 | 0.189023037598 | -0.00888018871712 | 0.0157313222068 | 0.182642705535 | 0.0124875953983 | 0.252157341626 | -5.56509339984 | 23.472943124 | 24.0178594627 | 9 | 1.1956117017 | -0.077123802504 | -1.37850524325 | 0.457204649532 | 0.525294394898 | 2.51927474802 | 0.175055294657 | 0.303161660918 | 0.206164184932 | 0.15054104787 | -0.0722662171815 | 0.563891112536 | -0.239852242299 | -0.937634183312 | 0.158288504866 | 0.313106073977 | 0.0523082638408 | 0.0580623468501 | 0.110919059401 | 0.028214553613 | 0.227320369394 | -0.871669908156 | 32.5475780064 | 19.3902527542 | 10 | 0.0458667405645 | -0.289859547161 | 0.0564039924317 | 2.54141113062 | -0.550487186638 | 0.138745119227 | -0.0904923189803 | 0.457988319982 | 0.00421693826751 | -0.784498867726 | -0.562455250531 | -0.743553499015 | -0.0742136330208 | 0.568480730383 | -0.627455767802 | 0.199377900372 | 0.0340854987605 | 0.041227965723 | 0.404820860833 | 0.134165250188 | 0.267050848899 | 13.1203847598 | 20.1370190551 | 18.4163013492 |
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精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION ID | Refine TLS-ID | Selection details | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | 1 | chain 'A' and (resid 323 through 337 )AA323 - 337 | 1 - 15 | 2 | 2 | chain 'A' and (resid 338 through 343 )AA338 - 343 | 16 - 21 | 3 | 3 | chain 'A' and (resid 344 through 352 )AA344 - 352 | 22 - 30 | 4 | 4 | chain 'A' and (resid 353 through 360 )AA353 - 360 | 31 - 38 | 5 | 5 | chain 'A' and (resid 361 through 376 )AA361 - 376 | 39 - 54 | 6 | 6 | chain 'A' and (resid 377 through 385 )AA377 - 385 | 55 - 63 | 7 | 7 | chain 'A' and (resid 386 through 393 )AA386 - 393 | 64 - 71 | 8 | 8 | chain 'A' and (resid 394 through 399 )AA394 - 399 | 72 - 77 | 9 | 9 | chain 'A' and (resid 400 through 410 )AA400 - 410 | 78 - 88 | 10 | 10 | chain 'B' and (resid -4 through -1 ) | BB-4 - -1 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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