ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.12_2829精密化 | XDS | | データ削減 | Aimless | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.33001676063→49.1925471228 Å / SU ML: 0.292352457745 / 交差検証法: FREE R-VALUE / σ(F): 1.3348202724 / 位相誤差: 25.2644791855 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 | 0.234776397721 | 4713 | 5.01020538334 % |
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Rwork | 0.204260079099 | 89355 | - |
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obs | 0.205792121245 | 94068 | 99.9012329946 % |
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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: 47.0468090789 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.33001676063→49.1925471228 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 14788 | 0 | 139 | 524 | 15451 |
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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_d0.00285930350591 | 15272 | X-RAY DIFFRACTION | f_angle_d0.574527638613 | 20782 | X-RAY DIFFRACTION | f_chiral_restr0.0412483883907 | 2234 | X-RAY DIFFRACTION | f_plane_restr0.00409482490113 | 2790 | X-RAY DIFFRACTION | f_dihedral_angle_d14.2060513896 | 9088 | | | | | |
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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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2.33002-2.3565 | 0.329143201468 | 165 | 0.281430209685 | 2960 | X-RAY DIFFRACTION | 100 | 2.3565-2.3842 | 0.33128229353 | 156 | 0.280380992272 | 3024 | X-RAY DIFFRACTION | 100 | 2.3842-2.4133 | 0.332782083397 | 176 | 0.277803637925 | 2931 | X-RAY DIFFRACTION | 100 | 2.4133-2.4438 | 0.305636831669 | 154 | 0.268656110646 | 2962 | X-RAY DIFFRACTION | 100 | 2.4438-2.476 | 0.28989492802 | 148 | 0.254515344353 | 2989 | X-RAY DIFFRACTION | 100 | 2.476-2.5099 | 0.289535887886 | 165 | 0.262545888133 | 2926 | X-RAY DIFFRACTION | 100 | 2.5099-2.5458 | 0.284225352793 | 178 | 0.257951814518 | 2961 | X-RAY DIFFRACTION | 99.9681528662 | 2.5458-2.5838 | 0.287803104279 | 140 | 0.260183376513 | 2992 | X-RAY DIFFRACTION | 100 | 2.5838-2.6241 | 0.30230011314 | 165 | 0.256116482903 | 2961 | X-RAY DIFFRACTION | 100 | 2.6241-2.6672 | 0.310477197568 | 163 | 0.2591300826 | 3000 | X-RAY DIFFRACTION | 99.8421717172 | 2.6672-2.7131 | 0.289231928483 | 134 | 0.268063242567 | 2932 | X-RAY DIFFRACTION | 99.4485890367 | 2.7131-2.7625 | 0.258004570968 | 172 | 0.247898967951 | 3020 | X-RAY DIFFRACTION | 100 | 2.7625-2.8156 | 0.29439950178 | 173 | 0.243722729993 | 2902 | X-RAY DIFFRACTION | 100 | 2.8156-2.8731 | 0.295979674877 | 183 | 0.246927515763 | 2963 | X-RAY DIFFRACTION | 100 | 2.8731-2.9355 | 0.333164451584 | 134 | 0.246953995964 | 2973 | X-RAY DIFFRACTION | 100 | 2.9355-3.0038 | 0.301569239287 | 144 | 0.237552297373 | 3026 | X-RAY DIFFRACTION | 100 | 3.0038-3.0789 | 0.254419009073 | 139 | 0.233657170615 | 2975 | X-RAY DIFFRACTION | 100 | 3.0789-3.1621 | 0.272157260104 | 153 | 0.226639919534 | 2974 | X-RAY DIFFRACTION | 100 | 3.1621-3.2552 | 0.227644405455 | 131 | 0.230529042353 | 2995 | X-RAY DIFFRACTION | 100 | 3.2552-3.3602 | 0.25213366063 | 158 | 0.22854437028 | 2983 | X-RAY DIFFRACTION | 100 | 3.3602-3.4803 | 0.23832749488 | 155 | 0.216605556953 | 2993 | X-RAY DIFFRACTION | 99.5572422517 | 3.4803-3.6196 | 0.223467923345 | 148 | 0.202843845184 | 2993 | X-RAY DIFFRACTION | 100 | 3.6196-3.7843 | 0.238416164374 | 150 | 0.194471789337 | 2941 | X-RAY DIFFRACTION | 99.7096774194 | 3.7843-3.9837 | 0.215222237898 | 151 | 0.186467778636 | 2980 | X-RAY DIFFRACTION | 99.4283899651 | 3.9837-4.2332 | 0.193731140864 | 158 | 0.172254375715 | 2991 | X-RAY DIFFRACTION | 100 | 4.2332-4.5598 | 0.201881097473 | 157 | 0.156000443984 | 3004 | X-RAY DIFFRACTION | 100 | 4.5598-5.0183 | 0.191216315977 | 173 | 0.159996745916 | 2987 | X-RAY DIFFRACTION | 99.9683644416 | 5.0183-5.7435 | 0.198966829123 | 176 | 0.177969985525 | 2973 | X-RAY DIFFRACTION | 99.9365280863 | 5.7435-7.2325 | 0.205365186578 | 151 | 0.174340644292 | 3006 | X-RAY DIFFRACTION | 100 | 7.2325-49.19 | 0.159075463251 | 163 | 0.149163346475 | 3038 | X-RAY DIFFRACTION | 99.2558139535 |
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精密化 TLS | 手法: refined / Origin x: -59.1026809911 Å / Origin y: 9.1879835681 Å / Origin z: -84.2593241193 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.348413994832 Å2 | -0.0127073646827 Å2 | 0.0102393065167 Å2 | - | 0.326964695533 Å2 | -0.0078855637861 Å2 | - | - | 0.342606630213 Å2 |
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L | 0.0548166793475 °2 | 0.00706063375506 °2 | 0.0412494271509 °2 | - | -0.0130401389812 °2 | -0.0256515108882 °2 | - | - | 0.101992559058 °2 |
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S | 0.0111256194084 Å ° | -0.0411659802936 Å ° | 0.0123986470605 Å ° | 0.0323284446508 Å ° | -0.00834206277216 Å ° | 0.00696539185949 Å ° | -0.0332767307853 Å ° | -0.0249450188887 Å ° | -0.00716159369534 Å ° |
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精密化 TLSグループ | Selection details: all |
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