ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0267精密化 | Aimless | 0.7.7データスケーリング | XDS | | データ削減 | PHASER | | 位相決定 | Coot | | モデル構築 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 7OB6 解像度: 2.248→44.26 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.948 / SU B: 6.2 / SU ML: 0.149 / 交差検証法: FREE R-VALUE / ESU R: 0.24 / ESU R Free: 0.196 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2246 | 1323 | 4.889 % |
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Rwork | 0.1788 | 25740 | - |
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all | 0.181 | - | - |
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obs | - | 27063 | 97.866 % |
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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: 1.2 Å / 溶媒モデル: MASK BULK SOLVENT |
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原子変位パラメータ | Biso mean: 57.088 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.058 Å2 | -0 Å2 | 0 Å2 |
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2- | - | 0.085 Å2 | -0 Å2 |
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3- | - | - | -0.027 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.248→44.26 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3493 | 0 | 20 | 181 | 3694 |
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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_d0.008 | 0.013 | 3614 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.017 | 3393 | X-RAY DIFFRACTION | r_angle_refined_deg1.442 | 1.642 | 4892 | X-RAY DIFFRACTION | r_angle_other_deg1.226 | 1.587 | 7827 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.428 | 5 | 431 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg33.929 | 21.808 | 177 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.927 | 15 | 640 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg15.341 | 15 | 20 | X-RAY DIFFRACTION | r_chiral_restr0.067 | 0.2 | 462 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.02 | 3965 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 815 | X-RAY DIFFRACTION | r_nbd_refined0.201 | 0.2 | 666 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.17 | 0.2 | 2852 | X-RAY DIFFRACTION | r_nbtor_refined0.162 | 0.2 | 1663 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.077 | 0.2 | 1607 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.228 | 0.2 | 169 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.185 | 0.2 | 5 | X-RAY DIFFRACTION | r_nbd_other0.17 | 0.2 | 19 | X-RAY DIFFRACTION | r_mcbond_it4.543 | 5.808 | 1733 | X-RAY DIFFRACTION | r_mcbond_other4.541 | 5.806 | 1732 | X-RAY DIFFRACTION | r_mcangle_it6.122 | 8.689 | 2161 | X-RAY DIFFRACTION | r_mcangle_other6.121 | 8.692 | 2162 | X-RAY DIFFRACTION | r_scbond_it5.575 | 6.344 | 1881 | X-RAY DIFFRACTION | r_scbond_other5.462 | 6.312 | 1866 | X-RAY DIFFRACTION | r_scangle_it8.1 | 9.267 | 2731 | X-RAY DIFFRACTION | r_scangle_other8.062 | 9.22 | 2707 | X-RAY DIFFRACTION | r_lrange_it9.462 | 65.502 | 4009 | X-RAY DIFFRACTION | r_lrange_other9.48 | 65.211 | 3965 | X-RAY DIFFRACTION | r_ncsr_local_group_10.08 | 0.05 | 6903 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | Refine-ID | タイプ | Rms dev position (Å) | Weight position |
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1 | 1 | AAAX-RAY DIFFRACTION | Local ncs0.07959 | 0.05009 | 1 | 2 | BBBX-RAY DIFFRACTION | Local ncs0.07959 | 0.05009 | | | | |
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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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2.248-2.306 | 0.305 | 68 | 0.301 | 1555 | X-RAY DIFFRACTION | 82.1356 | 2.306-2.369 | 0.327 | 78 | 0.292 | 1689 | X-RAY DIFFRACTION | 89.3778 | 2.369-2.438 | 0.24 | 96 | 0.25 | 1763 | X-RAY DIFFRACTION | 98.883 | 2.438-2.513 | 0.25 | 89 | 0.222 | 1776 | X-RAY DIFFRACTION | 100 | 2.513-2.595 | 0.289 | 90 | 0.209 | 1713 | X-RAY DIFFRACTION | 100 | 2.595-2.686 | 0.27 | 75 | 0.179 | 1658 | X-RAY DIFFRACTION | 100 | 2.686-2.788 | 0.267 | 98 | 0.182 | 1606 | X-RAY DIFFRACTION | 100 | 2.788-2.901 | 0.229 | 79 | 0.175 | 1532 | X-RAY DIFFRACTION | 100 | 2.901-3.03 | 0.255 | 79 | 0.171 | 1477 | X-RAY DIFFRACTION | 100 | 3.03-3.178 | 0.172 | 61 | 0.155 | 1447 | X-RAY DIFFRACTION | 100 | 3.178-3.35 | 0.249 | 62 | 0.184 | 1352 | X-RAY DIFFRACTION | 100 | 3.35-3.553 | 0.229 | 69 | 0.189 | 1295 | X-RAY DIFFRACTION | 100 | 3.553-3.798 | 0.202 | 55 | 0.171 | 1224 | X-RAY DIFFRACTION | 100 | 3.798-4.103 | 0.202 | 66 | 0.153 | 1151 | X-RAY DIFFRACTION | 100 | 4.103-4.494 | 0.178 | 63 | 0.156 | 1034 | X-RAY DIFFRACTION | 100 | 4.494-5.024 | 0.172 | 56 | 0.14 | 956 | X-RAY DIFFRACTION | 100 | 5.024-5.8 | 0.235 | 47 | 0.171 | 841 | X-RAY DIFFRACTION | 100 | 5.8-7.101 | 0.266 | 46 | 0.186 | 728 | X-RAY DIFFRACTION | 100 | 7.101-10.033 | 0.197 | 32 | 0.163 | 590 | X-RAY DIFFRACTION | 100 | 10.033-44.26 | 0.416 | 14 | 0.263 | 353 | X-RAY DIFFRACTION | 98.3914 |
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