ソフトウェア | 名称 | バージョン | 分類 |
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ADSC | | データ収集 | 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→36.44 Å / SU ML: 0.1337 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 20.73 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 | 1283 | 5.15 % |
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Rwork | 0.1824 | 23639 | - |
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obs | 0.1829 | 24922 | 98.78 % |
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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: 22.05 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.3→36.44 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 789 | 69 | 16 | 66 | 940 |
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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_d0.0139 | 906 | X-RAY DIFFRACTION | f_angle_d1.4858 | 1236 | X-RAY DIFFRACTION | f_chiral_restr0.1093 | 142 | X-RAY DIFFRACTION | f_plane_restr0.0118 | 147 | X-RAY DIFFRACTION | f_dihedral_angle_d15.5438 | 154 | | | | | |
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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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1.3-1.35 | 0.3371 | 126 | 0.3044 | 2323 | X-RAY DIFFRACTION | 89.51 | 1.35-1.42 | 0.25 | 136 | 0.2167 | 2640 | X-RAY DIFFRACTION | 99.93 | 1.42-1.49 | 0.2081 | 123 | 0.1913 | 2637 | X-RAY DIFFRACTION | 99.96 | 1.49-1.58 | 0.2114 | 158 | 0.1966 | 2594 | X-RAY DIFFRACTION | 100 | 1.58-1.71 | 0.2114 | 144 | 0.1731 | 2648 | X-RAY DIFFRACTION | 99.96 | 1.71-1.88 | 0.1705 | 121 | 0.1689 | 2659 | X-RAY DIFFRACTION | 99.93 | 1.88-2.15 | 0.1846 | 166 | 0.1642 | 2636 | X-RAY DIFFRACTION | 99.82 | 2.15-2.71 | 0.2159 | 160 | 0.1788 | 2675 | X-RAY DIFFRACTION | 99.93 | 2.71-36.44 | 0.1679 | 149 | 0.1826 | 2827 | X-RAY DIFFRACTION | 99.73 |
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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 | 2.32442111301 | -0.922957256804 | 0.840390094448 | 1.95624456198 | -0.370812771027 | 2.66357635987 | 0.081640052668 | -0.0720422557639 | -0.412721440369 | 0.240740486031 | 0.0277319425945 | 0.281800729176 | 0.115904224302 | -0.0987559596248 | -0.0544634318574 | 0.125472983011 | -0.00913138194388 | -0.00187433468889 | 0.148224378705 | 0.00168705074488 | 0.156113167323 | 5.79931713665 | 13.5911660712 | 33.9418312364 | 2 | 0.831124037276 | -0.377524166819 | -1.47789539181 | 5.1048503239 | -0.911287593427 | 3.5330818776 | 0.088784706299 | -0.153709727209 | 0.178810608257 | 0.422420385203 | -0.22215627855 | -0.359075434659 | -0.499204233399 | 0.347498813155 | 0.0499754524798 | 0.21674227195 | -0.0390244210844 | -0.031302131843 | 0.148489473104 | 0.0136132251808 | 0.170133246179 | 7.71714528647 | 30.1339903706 | 23.8348132267 | 3 | 3.46571152383 | 0.865081466597 | -0.551873070928 | 2.59455339369 | -1.02278934661 | 2.08151409557 | 0.100869301645 | 0.221075669763 | 0.239879655183 | -0.204052635653 | -0.0600637531996 | 0.220570329581 | -0.0186668969287 | 0.116355993407 | -0.0413005625491 | 0.174663201138 | 0.0106343232203 | -0.0217930334512 | 0.132204225256 | 0.0279790424142 | 0.164726560227 | 2.14117797682 | 27.5875753972 | 16.3026583543 | 4 | 1.03438394584 | -0.275897426996 | 0.769293232565 | 0.979599648824 | -0.521245391258 | 0.680689704386 | 0.0610605151935 | -0.0560434765763 | 0.0310850877753 | 0.0173783166317 | -0.0759071610732 | -0.0118563178038 | 0.00203924889359 | 0.0913457779702 | 0.0154970687738 | 0.116992632744 | -0.00394963859839 | 0.00289680543535 | 0.144453175136 | 0.0104275669322 | 0.125810295138 | 5.7536366205 | 13.5192189177 | 22.846588842 | 5 | 5.15706051665 | -0.0434241387113 | 0.725041037745 | 3.49338118016 | -0.92434120041 | 4.95861235971 | 0.187627468472 | 0.035087690879 | 0.29191069491 | -0.165930684844 | 0.0628623687512 | 0.323029326513 | 0.0927021361026 | -0.211200011358 | -0.317757802381 | 0.113951094604 | 0.00339024250167 | -0.00616087910512 | 0.148019831839 | 0.0159191191819 | 0.153525050667 | -1.66937379963 | 14.1246383847 | 30.4842033844 | 6 | 2.68335077113 | 0.974296143725 | -0.121459823111 | 1.62440511765 | 0.200542339427 | 2.24726318805 | 0.209326285182 | -0.251642686095 | -0.0059542864043 | 0.247211206866 | -0.0967719258258 | 0.327171723433 | -0.0874589892861 | -0.222327579343 | -0.0814480953324 | 0.173546436323 | 4.06677257021E-5 | 0.0338457826025 | 0.138621959811 | 0.00727890563509 | 0.189671251106 | -4.52564282017 | 24.0564409131 | 27.1446039156 | 7 | 2.44501628492 | -0.0286699165595 | -1.14938798182 | 1.97954668532 | -1.0031913695 | 5.77182540853 | 0.145845341125 | 0.0274840173748 | 0.0614855317782 | 0.245890452103 | -0.0463376397065 | 0.35568890105 | -0.224118879034 | -0.2439404537 | -0.238891534432 | 0.237919292766 | 0.0136116674801 | 0.0253787394724 | 0.138204886334 | 0.0197966960258 | 0.210931807526 | -0.761477540794 | 33.4043942541 | 19.6034658147 | 8 | 8.30058001728 | 1.2126655045 | 1.075326527 | 6.3050533509 | -2.56446790487 | 1.35053832855 | -0.0106469711593 | 0.571040476058 | -0.0286432931629 | -0.766978465245 | -0.318038420393 | -0.448814380672 | 0.0897625764905 | 0.665553973889 | 0.157790520078 | 0.23424736797 | 0.0398406495347 | 0.0316460734104 | 0.276580822762 | 0.061698736434 | 0.207382436517 | 12.8394809389 | 19.880794921 | 17.0918042133 |
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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 317 through 337 )AA317 - 337 | 2 - 22 | 2 | 2 | chain 'A' and (resid 338 through 343 )AA338 - 343 | 23 - 28 | 3 | 3 | chain 'A' and (resid 344 through 360 )AA344 - 360 | 29 - 45 | 4 | 4 | chain 'A' and (resid 361 through 376 )AA361 - 376 | 46 - 61 | 5 | 5 | chain 'A' and (resid 377 through 385 )AA377 - 385 | 62 - 70 | 6 | 6 | chain 'A' and (resid 386 through 399 )AA386 - 399 | 71 - 84 | 7 | 7 | chain 'A' and (resid 400 through 410 )AA400 - 410 | 85 - 95 | 8 | 8 | chain 'B' and (resid -4 through -1 ) | BB-4 - -1 | | | | | | | | | | | | | | | | | | | | | | | | |
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