ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5 | 精密化 | MOSFLM | | データ削減 | CCP4 | (SCALA)データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 1DZO 解像度: 1.63→37.53 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.972 / SU ML: 0.055 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: Overall / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.071 / ESU R Free: 0.071 / 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 | 0.15765 | 751 | 5.2 % | RANDOM |
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Rwork | 0.13965 | - | - | - |
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all | 0.14056 | 14500 | - | - |
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obs | 0.14056 | 14500 | 99.5 % | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 13.17 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0 Å2 | 0 Å2 |
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3- | - | - | 0 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.63→37.53 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 846 | 0 | 0 | 138 | 984 |
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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_d0.009 | 0.021 | 877 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 804 | X-RAY DIFFRACTION | r_angle_refined_deg1.336 | 1.969 | 1194 | X-RAY DIFFRACTION | r_angle_other_deg1.239 | 3 | 1884 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg3.48 | 3 | 119 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.686 | 15 | 160 | X-RAY DIFFRACTION | r_chiral_restr0.089 | 0.2 | 148 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 975 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 150 | X-RAY DIFFRACTION | r_nbd_refined0.217 | 0.3 | 161 | X-RAY DIFFRACTION | r_nbd_other0.195 | 0.3 | 719 | X-RAY DIFFRACTION | r_nbtor_other0.016 | 0.5 | 1 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.249 | 0.5 | 96 | X-RAY DIFFRACTION | r_xyhbond_nbd_other0.503 | 0.5 | 1 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.234 | 0.3 | 6 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.183 | 0.3 | 35 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.259 | 0.5 | 14 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.633→1.676 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.205 | 42 |
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Rwork | 0.202 | 927 |
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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 | 0.6404 | -0.654 | -1.061 | 1.0744 | 1.6728 | 2.2909 | 0.0194 | -0.0014 | -0.0514 | 0.0209 | -0.0321 | 0.0381 | -0.0258 | 0.0356 | 0.0127 | 0.0685 | 0.0155 | 0.0027 | 0.0459 | -0.0052 | 0.0374 | 7.6546 | 4.9458 | 47.6741 | 2 | 1.7248 | -0.2702 | -0.4996 | 0.373 | 1.0021 | 0.4223 | -0.0517 | 0.1467 | 0.013 | 0.0636 | 0.0727 | 0.0188 | -0.017 | 0.0185 | -0.021 | 0.0487 | 0.0103 | -0.0056 | 0.0587 | -0.0008 | 0.0446 | 4.7462 | 1.5287 | 31.9254 | 3 | 0.0807 | -0.0736 | -0.3332 | 0.3433 | 0.1348 | 0.2328 | -0.0338 | 0.0336 | 0.0301 | 0.0486 | 0.0193 | -0.0206 | -0.0183 | 0.0281 | 0.0145 | 0.0519 | 0.0249 | -0.0079 | 0.0652 | -0.0129 | 0.0442 | 11.4195 | 11.4562 | 44.1814 | 4 | 4.4508 | -1.1605 | -1.016 | 1.8514 | -1.3927 | -0.6751 | -0.1501 | -0.177 | 0.0752 | 0.228 | 0.0297 | -0.0852 | -0.0098 | -0.0001 | 0.1204 | 0.0964 | 0.0237 | -0.0289 | 0.0629 | -0.0145 | 0.0096 | 14.0052 | 13.7308 | 57.8546 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A25 - 54 | 2 | X-RAY DIFFRACTION | 2 | A55 - 79 | 3 | X-RAY DIFFRACTION | 3 | A80 - 133 | 4 | X-RAY DIFFRACTION | 4 | A134 - 144 | | | | |
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