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-3000 | | データ削減 | HKL-3000 | | データスケーリング | HKL-3000 | | 位相決定 | MLPHARE | | 位相決定 | Coot | | モデル構築 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.85→24.14 Å / SU ML: 0.1904 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 19.361 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 | 0.194 | 2003 | 5.04 % |
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Rwork | 0.1555 | 37717 | - |
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obs | 0.1575 | 39720 | 95.3 % |
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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: 23.82 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.85→24.14 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3310 | 0 | 63 | 309 | 3682 |
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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_d0.0122 | 3584 | X-RAY DIFFRACTION | f_angle_d1.1075 | 4882 | X-RAY DIFFRACTION | f_chiral_restr0.072 | 506 | X-RAY DIFFRACTION | f_plane_restr0.0123 | 654 | X-RAY DIFFRACTION | f_dihedral_angle_d14.8069 | 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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1.85-1.89 | 0.2866 | 76 | 0.2585 | 1779 | X-RAY DIFFRACTION | 62.12 | 1.89-1.94 | 0.2806 | 130 | 0.2189 | 2355 | X-RAY DIFFRACTION | 83.81 | 1.94-2 | 0.2308 | 125 | 0.1771 | 2608 | X-RAY DIFFRACTION | 92.55 | 2-2.07 | 0.1941 | 134 | 0.17 | 2742 | X-RAY DIFFRACTION | 98.06 | 2.07-2.14 | 0.2501 | 153 | 0.16 | 2780 | X-RAY DIFFRACTION | 99.46 | 2.14-2.23 | 0.1959 | 140 | 0.1609 | 2828 | X-RAY DIFFRACTION | 99.8 | 2.23-2.33 | 0.2144 | 146 | 0.1596 | 2804 | X-RAY DIFFRACTION | 99.86 | 2.33-2.45 | 0.2088 | 164 | 0.1544 | 2808 | X-RAY DIFFRACTION | 99.9 | 2.45-2.6 | 0.2068 | 173 | 0.1502 | 2775 | X-RAY DIFFRACTION | 99.93 | 2.6-2.8 | 0.1812 | 155 | 0.1533 | 2823 | X-RAY DIFFRACTION | 99.97 | 2.8-3.08 | 0.1825 | 155 | 0.1556 | 2828 | X-RAY DIFFRACTION | 99.97 | 3.08-3.53 | 0.1894 | 146 | 0.1408 | 2834 | X-RAY DIFFRACTION | 100 | 3.53-4.44 | 0.1486 | 148 | 0.1324 | 2848 | X-RAY DIFFRACTION | 99.73 | 4.44-24.14 | 0.1962 | 158 | 0.1601 | 2905 | X-RAY DIFFRACTION | 99.16 |
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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 | 4.56461231323 | -3.71416846954 | -0.20032896352 | 5.67991126451 | -0.201808249058 | 1.88695269422 | 0.14072743714 | 0.455565610695 | 0.203285488155 | -0.385048978887 | -0.219917380712 | -0.15223674014 | -0.0781832346144 | -0.00741240907129 | 0.0443123171111 | 0.249966729321 | -0.0104189284009 | 0.000160904660853 | 0.224034245678 | 0.027952873007 | 0.137077991392 | 12.453973589 | -0.362791313805 | -7.83734776415 | 2 | 0.676221785167 | 0.0440244673517 | -0.00892072116253 | 0.852200391675 | -0.361027997111 | 1.96591844592 | -0.0113036922668 | -0.0586928048436 | -0.110633755203 | 0.161081655687 | 0.00937136447818 | -0.115106621183 | 0.582779506437 | 0.114805997631 | -0.038564984546 | 0.152117161988 | 0.0355862525923 | -0.014495555055 | 0.115668117058 | 0.0194690155779 | 0.151419239579 | 17.3939205199 | -14.2013059862 | 20.1039211773 | 3 | 0.4235537898 | -0.501955730893 | -0.416056186134 | 1.60893459045 | 0.241865930231 | 1.28474463854 | -0.0106132824857 | 0.0539581457873 | -0.0265347001287 | -0.013804275608 | -0.0382541221261 | 0.0385306683687 | -0.0705659043751 | -0.0319568562303 | 0.0182794073675 | 0.0863843685269 | -0.0368317582244 | -0.0237213114059 | 0.113844720573 | -0.0159706553587 | 0.0993341960849 | 9.29222288338 | 8.50346524115 | 26.1428192196 | 4 | 0.392003529679 | -0.156404097869 | -0.270961019034 | 0.930753493813 | 0.501281430771 | 1.47749918577 | 0.00788320445204 | 0.026187048113 | 0.0300180372762 | -0.0743505900499 | -0.0290079939016 | 0.0369722818579 | 0.0255835179384 | -0.0270187900759 | 0.0249109493373 | 0.0834477329246 | -0.0020920360099 | -0.0141116007598 | 0.0992077583795 | 0.0128801812187 | 0.109402831148 | 9.46385948932 | -0.00484909700551 | 14.741109948 | 5 | 2.74590496464 | -1.10739969541 | -0.408258151135 | 2.15454820058 | 0.43938281535 | 4.04449195681 | 0.0318723958692 | 0.00442269391424 | 0.289297268867 | 0.0224600215221 | 0.0104155100199 | -0.161062166093 | -0.295114454989 | 0.0286583914649 | -0.00641845537383 | 0.148900060657 | -0.0165216698566 | -0.0112021960031 | 0.0354813380633 | 0.0114553999167 | 0.137236326628 | 7.51202934817 | 22.2423984009 | 25.3848730795 |
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精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION / Auth asym-ID: A / Label asym-ID: A ID | Refine TLS-ID | Selection details | Auth seq-ID | Label seq-ID |
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1 | 1 | chain 'A' and (resid 0 through 27 )0 - 27 | 1 - 28 | 2 | 2 | chain 'A' and (resid 28 through 71 )28 - 71 | 29 - 72 | 3 | 3 | chain 'A' and (resid 72 through 182 )72 - 182 | 73 - 183 | 4 | 4 | chain 'A' and (resid 183 through 379 )183 - 379 | 184 - 380 | 5 | 5 | chain 'A' and (resid 380 through 415 )380 - 415 | 381 - 416 | | | | | |
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