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: 1.35→28.62 Å / SU ML: 0.1471 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 22.7838 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 | 0.2252 | 1077 | 5.16 % |
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Rwork | 0.1859 | 19778 | - |
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obs | 0.1879 | 20855 | 92.81 % |
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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: 18.1 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.35→28.62 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 777 | 130 | 0 | 81 | 988 |
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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_d0.0126 | 952 | X-RAY DIFFRACTION | f_angle_d1.4629 | 1321 | X-RAY DIFFRACTION | f_chiral_restr0.1104 | 148 | X-RAY DIFFRACTION | f_plane_restr0.0154 | 149 | X-RAY DIFFRACTION | f_dihedral_angle_d10.4218 | 174 | | | | | |
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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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1.35-1.41 | 0.3169 | 99 | 0.2806 | 1694 | X-RAY DIFFRACTION | 64.78 | 1.41-1.49 | 0.2901 | 143 | 0.2234 | 2487 | X-RAY DIFFRACTION | 95.36 | 1.49-1.58 | 0.2083 | 137 | 0.1851 | 2620 | X-RAY DIFFRACTION | 99.82 | 1.58-1.7 | 0.2195 | 146 | 0.1738 | 2634 | X-RAY DIFFRACTION | 99.96 | 1.7-1.87 | 0.2157 | 168 | 0.1697 | 2592 | X-RAY DIFFRACTION | 99.21 | 1.87-2.14 | 0.1964 | 130 | 0.169 | 2588 | X-RAY DIFFRACTION | 96.93 | 2.15-2.7 | 0.22 | 134 | 0.1876 | 2655 | X-RAY DIFFRACTION | 98.1 | 2.7-28.62 | 0.23 | 120 | 0.1868 | 2508 | X-RAY DIFFRACTION | 88.43 |
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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 | 0.353923794654 | -0.0883189547116 | 0.0762958559519 | 0.170303391893 | 0.0337542318838 | 0.151272390307 | 0.0116915823153 | 0.0224030815052 | -0.145156602256 | -0.109352472933 | -0.0457983700781 | 0.0269365087828 | -0.0354509900492 | -0.067936797963 | 0.00016920985695 | 0.129864635226 | -0.011580623255 | -0.00374537106146 | 0.161819246947 | -0.0134305361547 | 0.118842008844 | -7.40209086723 | -8.01705022232 | -6.39531141987 | 2 | 0.0399426451005 | 0.0461697234622 | -0.0353920051595 | 0.214132261341 | -0.205880596964 | 0.261328010582 | -0.060813862398 | 0.0176301655202 | 0.049223795137 | -0.203257953012 | -0.174092754984 | 0.115089116388 | -0.145675175992 | -0.130084254843 | -0.0390574282439 | 0.154058525242 | 0.0260276167653 | -0.00921258395106 | 0.126387349016 | -0.0363315630194 | 0.139348791096 | -7.46992245995 | 6.46351155879 | 5.47477257744 | 3 | 0.423704967784 | 0.0167840480257 | 0.268631470406 | 0.588077279106 | 0.262670759347 | 0.535463980916 | 0.0134353955765 | -0.052376199333 | 0.0189915904634 | 0.00353730336301 | -0.0161932510116 | -0.00126247814638 | 0.00420675156701 | -0.127194958134 | 0.00735336697883 | 0.116692417925 | 0.0065033952947 | 0.00345323080806 | 0.107115950728 | -0.0162965651786 | 0.111103215894 | -3.76122828461 | -2.60352538391 | 9.91818553067 | 4 | 0.142209746748 | 0.0511007524634 | -0.0812367069427 | 0.142144703996 | 0.10490070262 | 0.168005087401 | 0.0386031541357 | 0.205458151588 | 0.0215164044756 | -0.120433232047 | 0.0460682011896 | -0.276601063539 | -0.0537987190231 | -0.0130292017543 | 0.000273402949385 | 0.126800413776 | -0.00101117695786 | 0.0118569524175 | 0.134188188584 | -0.00547011463626 | 0.1346745739 | 3.89219417546 | -2.90379328418 | 1.21463687506 | 5 | 1.5810222902 | -0.748053759508 | -0.270734804049 | 0.366736266382 | 0.136362379772 | 0.124800049999 | 0.154012219432 | 0.336035477903 | 0.120543975036 | -0.220929197112 | 0.0406551384233 | -0.372955764554 | 0.00072724899956 | 0.279222658701 | 0.112838454679 | 0.196356363855 | 0.00124056041897 | 0.0106862494323 | 0.175413923489 | -0.0503386203653 | 0.176749892249 | 1.10571577146 | 9.18572434965 | 9.86572192019 | 6 | 0.107233337792 | 0.00672442011448 | -0.0185382884318 | 0.0589714441123 | -0.0379775982029 | 0.0270746938794 | 0.142838605852 | -0.450615948127 | 0.0661438390037 | 0.287847808346 | 0.00712264791675 | 0.318219851505 | -0.0999148963249 | -0.222507229643 | -0.000115647054281 | 0.186892457391 | -0.0216054742549 | 0.0214168066398 | 0.298171463154 | -0.0143972051868 | 0.247364930087 | -16.4646206571 | -4.3373614505 | 13.0553098724 |
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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 318 through 337 )AA318 - 337 | 1 - 20 | 2 | 2 | chain 'A' and (resid 338 through 343 )AA338 - 343 | 21 - 26 | 3 | 3 | chain 'A' and (resid 344 through 376 )AA344 - 376 | 27 - 59 | 4 | 4 | chain 'A' and (resid 377 through 399 )AA377 - 399 | 60 - 82 | 5 | 5 | chain 'A' and (resid 400 through 410 )AA400 - 410 | 83 - 93 | 6 | 6 | chain 'B' and (resid -6 through -1 ) | BB-6 - -1 | | | | | | | | | | | | | | | | | | |
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