ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.20.1_4487精密化 | Aimless | | データスケーリング | XDS | | データ削減 | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.6→43.51 Å / SU ML: 0.3799 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 46.3203 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 | 0.2673 | 516 | 4.66 % |
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Rwork | 0.2341 | 10568 | - |
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obs | 0.2357 | 11084 | 96.39 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 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: 37.33 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.6→43.51 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 838 | 0 | 25 | 36 | 899 |
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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_d0.0047 | 884 | X-RAY DIFFRACTION | f_angle_d0.6697 | 1188 | X-RAY DIFFRACTION | f_chiral_restr0.0476 | 133 | X-RAY DIFFRACTION | f_plane_restr0.0056 | 153 | X-RAY DIFFRACTION | f_dihedral_angle_d14.5762 | 319 | | | | | |
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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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1.6-1.76 | 0.4698 | 132 | 0.4204 | 2584 | X-RAY DIFFRACTION | 94.93 | 1.76-2.02 | 0.3311 | 124 | 0.3014 | 2601 | X-RAY DIFFRACTION | 96.46 | 2.02-2.54 | 0.2772 | 135 | 0.2687 | 2646 | X-RAY DIFFRACTION | 97.07 | 2.54-43.51 | 0.2336 | 125 | 0.1925 | 2737 | X-RAY DIFFRACTION | 97.08 |
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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 | 4.71044118873 | -0.965547216143 | -1.55157687937 | 0.712477078715 | 0.413547346409 | 3.69146026482 | 0.163261852502 | 0.501166240804 | 0.486917921497 | -0.18633648748 | 0.00138494670439 | -0.105620215009 | -0.31865274721 | -0.0328272002055 | 0.0656320065287 | 0.0682414354826 | -0.0279577383934 | -0.176684050983 | 0.314488642222 | 0.0593883816471 | 0.560320335353 | -21.9790153471 | -10.260307999 | 12.4187386051 | 2 | 0.7102193487 | -0.548381944651 | 0.669924213671 | 4.19185375645 | 3.33394905607 | 4.55551468041 | 0.13426135255 | 0.098832762239 | 0.316005323571 | -0.613382214564 | 0.156244240524 | -0.494610497288 | -0.508473392748 | 0.950767034407 | -0.46750969974 | 0.214906920688 | 0.0171609452449 | -0.0950621042663 | 0.426215507776 | 0.0393493994413 | 0.639105421779 | -10.1483901984 | -9.81246057698 | 10.9768840856 | 3 | 3.35262253891 | -1.06091680283 | -1.42145734116 | 1.46195665046 | 0.310215556438 | 1.75715535499 | -0.0499094520462 | -0.113183967022 | -0.178946504234 | 0.0623991342159 | -0.00602360864802 | -0.110843746453 | -0.00262493104871 | 0.0757068178484 | 0.0098734729413 | 0.159330682177 | -0.0141361596397 | -0.11647599096 | 0.299149269019 | -0.00898094918475 | 0.486912149883 | -15.7335951985 | -15.0221660307 | 18.6412840557 | 4 | 9.29728460646 | 0.919863359493 | -2.53065285478 | 2.10820906946 | 0.237168060464 | 4.73744844208 | -0.137398120706 | 0.202257472307 | 0.800954821139 | -0.0692252745067 | 0.134467538286 | -0.225448756403 | -0.387313529859 | 0.372906322352 | -0.054340530383 | 0.197822540933 | -0.0452859629229 | -0.116674086125 | 0.312788507848 | 0.00763542915817 | 0.62873494026 | -17.5391920413 | -5.20458396288 | 17.2379254254 |
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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 1 through 26 )1 - 26 | 1 - 26 | 2 | 2 | chain 'A' and (resid 27 through 39 )27 - 39 | 27 - 39 | 3 | 3 | chain 'A' and (resid 40 through 90 )40 - 90 | 40 - 90 | 4 | 4 | chain 'A' and (resid 91 through 113 )91 - 113 | 91 - 113 | | | | |
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