ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | SHELX | | 位相決定 | | REFMAC | 5.5.0102精密化 | | PDB_EXTRACT | 3.005 | データ抽出 | | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.15→19.088 Å / Cor.coef. Fo:Fc: 0.914 / Cor.coef. Fo:Fc free: 0.922 / WRfactor Rfree: 0.278 / WRfactor Rwork: 0.242 / SU B: 12.83 / SU ML: 0.15 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.258 / ESU R Free: 0.218 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS; U VALUES: WITH TLS ADDED
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.291 | 564 | 4.856 % | RANDOM |
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Rwork | 0.252 | - | - | - |
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obs | 0.254 | 11614 | 96.864 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: MASK BULK SOLVENT |
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原子変位パラメータ | Biso mean: 28.778 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.23 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.467 Å2 | 0 Å2 |
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3- | - | - | -0.763 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.15→19.088 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1229 | 0 | 31 | 17 | 1277 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.013 | 0.022 | 1274 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 825 | X-RAY DIFFRACTION | r_angle_refined_deg1.262 | 1.997 | 1731 | X-RAY DIFFRACTION | r_angle_other_deg0.854 | 3 | 2010 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.441 | 5 | 165 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg27.799 | 22.889 | 45 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.01 | 15 | 197 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg19.339 | 15 | 10 | X-RAY DIFFRACTION | r_chiral_restr0.071 | 0.2 | 210 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 1403 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 258 | X-RAY DIFFRACTION | r_mcbond_it0.574 | 1.5 | 833 | X-RAY DIFFRACTION | r_mcbond_other0.115 | 1.5 | 345 | X-RAY DIFFRACTION | r_mcangle_it1.11 | 2 | 1312 | X-RAY DIFFRACTION | r_scbond_it1.817 | 3 | 441 | X-RAY DIFFRACTION | r_scangle_it2.778 | 4.5 | 419 | | | | | | | | | | | | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.15-2.205 | 0.481 | 42 | 0.336 | 635 | 864 | 78.356 | 2.205-2.265 | 0.42 | 45 | 0.305 | 681 | 832 | 87.26 | 2.265-2.329 | 0.415 | 34 | 0.298 | 734 | 815 | 94.233 | 2.329-2.4 | 0.371 | 42 | 0.268 | 753 | 806 | 98.635 | 2.4-2.477 | 0.356 | 49 | 0.27 | 710 | 763 | 99.476 | 2.477-2.563 | 0.252 | 29 | 0.255 | 715 | 747 | 99.598 | 2.563-2.658 | 0.316 | 43 | 0.253 | 680 | 723 | 100 | 2.658-2.764 | 0.374 | 32 | 0.267 | 687 | 719 | 100 | 2.764-2.884 | 0.31 | 29 | 0.254 | 630 | 659 | 100 | 2.884-3.021 | 0.291 | 30 | 0.251 | 610 | 640 | 100 | 3.021-3.18 | 0.339 | 26 | 0.252 | 594 | 620 | 100 | 3.18-3.368 | 0.239 | 23 | 0.256 | 555 | 578 | 100 | 3.368-3.592 | 0.253 | 18 | 0.225 | 537 | 555 | 100 | 3.592-3.869 | 0.192 | 29 | 0.223 | 491 | 520 | 100 | 3.869-4.22 | 0.249 | 22 | 0.21 | 472 | 494 | 100 | 4.22-4.69 | 0.283 | 24 | 0.193 | 409 | 433 | 100 | 4.69-5.362 | 0.216 | 18 | 0.246 | 378 | 396 | 100 | 5.362-6.441 | 0.424 | 13 | 0.286 | 330 | 343 | 100 | 6.441-8.631 | 0.351 | 9 | 0.315 | 271 | 282 | 99.291 | 8.631-19.088 | 0.263 | 7 | 0.3 | 178 | 201 | 92.04 |
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精密化 TLS | 手法: refined / Origin x: 13.1023 Å / Origin y: 36.3916 Å / Origin z: 11.1784 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0679 Å2 | -0.0281 Å2 | 0.0254 Å2 | - | 0.0404 Å2 | -0.0147 Å2 | - | - | 0.0591 Å2 |
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L | 2.4764 °2 | -0.4899 °2 | 0.7444 °2 | - | 3.0016 °2 | 0.0434 °2 | - | - | 5.0453 °2 |
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S | 0.0047 Å ° | -0.0388 Å ° | -0.0838 Å ° | -0.1177 Å ° | -0.0751 Å ° | 0.2505 Å ° | 0.341 Å ° | -0.3253 Å ° | 0.0704 Å ° |
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