ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0019精密化 | ADSC | | データ収集 | DENZO | | データ削減 | SCALEPACK | | 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: 分子置換 / 解像度: 1.92→50 Å / Cor.coef. Fo:Fc: 0.944 / Cor.coef. Fo:Fc free: 0.916 / SU B: 7.281 / SU ML: 0.11 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.169 / ESU R Free: 0.16 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.26294 | 2740 | 5.1 % | RANDOM |
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Rwork | 0.21946 | - | - | - |
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all | 0.2412 | 51723 | - | - |
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obs | 0.22164 | 51067 | 98.73 % | - |
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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 |
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原子変位パラメータ | Biso mean: 37.509 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.24 Å2 | 0 Å2 | 1.25 Å2 |
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2- | - | 0.47 Å2 | 0 Å2 |
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3- | - | - | 0.35 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.92→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4570 | 0 | 75 | 236 | 4881 |
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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_d0.021 | 0.021 | 4772 | X-RAY DIFFRACTION | r_angle_refined_deg1.824 | 1.995 | 6480 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.834 | 5 | 594 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg33.05 | 21.373 | 204 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.573 | 15 | 773 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.174 | 15 | 62 | X-RAY DIFFRACTION | r_chiral_restr0.128 | 0.2 | 727 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 3596 | X-RAY DIFFRACTION | r_nbd_refined0.218 | 0.2 | 2007 | X-RAY DIFFRACTION | r_nbtor_refined0.306 | 0.2 | 3311 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.16 | 0.2 | 220 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.27 | 0.2 | 51 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.167 | 0.2 | 10 | X-RAY DIFFRACTION | r_mcbond_it1.28 | 1.5 | 3103 | X-RAY DIFFRACTION | r_mcangle_it1.889 | 2 | 4802 | X-RAY DIFFRACTION | r_scbond_it3.51 | 3 | 1849 | X-RAY DIFFRACTION | r_scangle_it5.082 | 4.5 | 1678 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.92→1.97 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.355 | 199 | - |
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Rwork | 0.266 | 3720 | - |
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obs | - | - | 97.61 % |
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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 | 4.6553 | 2.9855 | -3.2632 | 2.219 | -2.1412 | 2.2951 | 0.037 | 0.01 | 0.1615 | -0.085 | 0.0077 | 0.1062 | -0.017 | -0.1241 | -0.0447 | -0.0377 | -0.1372 | -0.0224 | 0.0668 | -0.0412 | -0.068 | 5.9776 | -7.6124 | -29.7207 | 2 | 2.384 | 1.007 | -0.4526 | 2.127 | -0.4072 | 2.2184 | 0.18 | -0.2985 | 0.1297 | 0.2095 | -0.1943 | 0.0544 | -0.0857 | 0.0584 | 0.0143 | -0.0927 | -0.0439 | -0.0038 | -0.201 | -0.019 | -0.1727 | 45.1435 | 15.6 | -46.305 | 3 | 2.4516 | 0.5799 | -0.2269 | 1.8491 | -0.2914 | 3.848 | -0.1621 | 0.0197 | -0.1755 | 0.0529 | 0.0732 | -0.2208 | 0.1403 | 0.0176 | 0.0889 | -0.1618 | 0.0126 | -0.0412 | -0.0712 | -0.0421 | -0.0709 | -22.9561 | -29.2393 | 2.8018 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | CA120 - 219 | 1 - 100 | 2 | X-RAY DIFFRACTION | 1 | DB121 - 219 | 2 - 100 | 3 | X-RAY DIFFRACTION | 2 | AC158 - 357 | 8 - 207 | 4 | X-RAY DIFFRACTION | 2 | AE100 - 104 | 1 - 5 | 5 | X-RAY DIFFRACTION | 3 | BD159 - 357 | 9 - 207 | 6 | X-RAY DIFFRACTION | 3 | BF1100 | 1 | | | | | | | | | | | | |
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