ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0352精密化 | REFMAC | 5.8.0352精密化 | Aimless | | データスケーリング | XDS | | データ削減 | Aimless | | データスケーリング | MOLREP | | 位相決定 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: apo-TaGalU 解像度: 2.1→82.524 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.947 / SU B: 9.394 / SU ML: 0.122 / 交差検証法: FREE R-VALUE / ESU R: 0.173 / ESU R Free: 0.161 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2209 | 2094 | 4.795 % |
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Rwork | 0.1748 | 41581 | - |
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all | 0.177 | - | - |
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obs | - | 43675 | 99.918 % |
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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: 43.301 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.638 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 1.638 Å2 | 0 Å2 |
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3- | - | - | -3.277 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.1→82.524 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4404 | 0 | 77 | 264 | 4745 |
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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_d0.011 | 0.012 | 4644 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.016 | 4351 | X-RAY DIFFRACTION | r_angle_refined_deg1.855 | 1.655 | 6345 | X-RAY DIFFRACTION | r_angle_other_deg0.576 | 1.563 | 10146 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.951 | 5 | 600 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg8.227 | 5 | 41 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.255 | 10 | 732 | X-RAY DIFFRACTION | r_dihedral_angle_6_deg16.89 | 10 | 201 | X-RAY DIFFRACTION | r_chiral_restr0.08 | 0.2 | 734 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 5371 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 845 | X-RAY DIFFRACTION | r_nbd_refined0.221 | 0.2 | 930 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.196 | 0.2 | 3947 | X-RAY DIFFRACTION | r_nbtor_refined0.172 | 0.2 | 2246 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.083 | 0.2 | 2524 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.186 | 0.2 | 256 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_other0.11 | 0.2 | 4 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.17 | 0.2 | 14 | X-RAY DIFFRACTION | r_nbd_other0.188 | 0.2 | 58 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.117 | 0.2 | 17 | X-RAY DIFFRACTION | r_mcbond_it2.963 | 2.714 | 2358 | X-RAY DIFFRACTION | r_mcbond_other2.954 | 2.714 | 2358 | X-RAY DIFFRACTION | r_mcangle_it4.127 | 4.055 | 2954 | X-RAY DIFFRACTION | r_mcangle_other4.127 | 4.056 | 2955 | X-RAY DIFFRACTION | r_scbond_it4.133 | 3.195 | 2286 | X-RAY DIFFRACTION | r_scbond_other4.132 | 3.196 | 2287 | X-RAY DIFFRACTION | r_scangle_it6.157 | 4.619 | 3385 | X-RAY DIFFRACTION | r_scangle_other6.156 | 4.62 | 3386 | X-RAY DIFFRACTION | r_lrange_it8.532 | 55.25 | 19235 | X-RAY DIFFRACTION | r_lrange_other8.508 | 54.581 | 19067 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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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 | Rfactor all | Num. reflection all | Fsc free | Fsc work | % reflection obs (%) | WRfactor Rwork |
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2.1-2.154 | 0.258 | 147 | 0.231 | 2987 | 0.232 | 3146 | 0.949 | 0.961 | 99.6186 | 0.206 | 2.154-2.213 | 0.291 | 147 | 0.228 | 2939 | 0.231 | 3091 | 0.941 | 0.963 | 99.8382 | 0.201 | 2.213-2.278 | 0.286 | 145 | 0.216 | 2844 | 0.219 | 2994 | 0.946 | 0.968 | 99.833 | 0.19 | 2.278-2.348 | 0.214 | 144 | 0.185 | 2786 | 0.187 | 2933 | 0.97 | 0.978 | 99.8977 | 0.158 | 2.348-2.425 | 0.229 | 131 | 0.191 | 2680 | 0.193 | 2813 | 0.968 | 0.977 | 99.9289 | 0.166 | 2.425-2.51 | 0.246 | 120 | 0.197 | 2623 | 0.199 | 2744 | 0.964 | 0.976 | 99.9636 | 0.176 | 2.51-2.604 | 0.241 | 143 | 0.185 | 2501 | 0.188 | 2645 | 0.964 | 0.98 | 99.9622 | 0.163 | 2.604-2.71 | 0.238 | 107 | 0.194 | 2447 | 0.196 | 2554 | 0.963 | 0.978 | 100 | 0.167 | 2.71-2.831 | 0.263 | 119 | 0.2 | 2350 | 0.203 | 2469 | 0.955 | 0.976 | 100 | 0.173 | 2.831-2.969 | 0.265 | 138 | 0.19 | 2222 | 0.194 | 2360 | 0.954 | 0.979 | 100 | 0.166 | 2.969-3.129 | 0.246 | 101 | 0.198 | 2172 | 0.2 | 2273 | 0.961 | 0.975 | 100 | 0.177 | 3.129-3.319 | 0.253 | 94 | 0.185 | 2037 | 0.188 | 2133 | 0.963 | 0.98 | 99.9062 | 0.17 | 3.319-3.547 | 0.204 | 96 | 0.172 | 1903 | 0.174 | 1999 | 0.975 | 0.985 | 100 | 0.163 | 3.547-3.831 | 0.25 | 79 | 0.184 | 1826 | 0.186 | 1905 | 0.962 | 0.982 | 100 | 0.175 | 3.831-4.196 | 0.174 | 90 | 0.16 | 1664 | 0.161 | 1754 | 0.981 | 0.985 | 100 | 0.155 | 4.196-4.69 | 0.145 | 84 | 0.127 | 1539 | 0.128 | 1623 | 0.99 | 0.991 | 100 | 0.126 | 4.69-5.412 | 0.139 | 60 | 0.132 | 1359 | 0.132 | 1419 | 0.987 | 0.991 | 100 | 0.131 | 5.412-6.621 | 0.254 | 70 | 0.177 | 1176 | 0.181 | 1247 | 0.97 | 0.985 | 99.9198 | 0.174 | 6.621-9.334 | 0.189 | 48 | 0.145 | 949 | 0.147 | 997 | 0.978 | 0.988 | 100 | 0.154 | 9.334-82.524 | 0.327 | 31 | 0.183 | 577 | 0.189 | 609 | 0.939 | 0.974 | 99.8358 | 0.195 |
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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 | 0.8962 | 0.2061 | 0.7143 | 0.7058 | -0.0312 | 2.928 | -0.0143 | -0.0868 | -0.043 | -0.0599 | -0.0306 | -0.0344 | 0.0268 | 0.0139 | 0.0449 | 0.0464 | 0.0314 | -0.0109 | 0.0827 | -0.0101 | 0.1329 | 21.5583 | 0.2302 | -12.5082 | 2 | 0.9659 | 0.2868 | 0.9049 | 0.9994 | 0.3683 | 3.4306 | 0.0625 | -0.102 | -0.0678 | 0.0502 | -0.0659 | 0.0966 | 0.1994 | -0.1697 | 0.0034 | 0.0169 | 0.0128 | 0.0118 | 0.1489 | 0.0456 | 0.166 | 36.7043 | -2.3719 | 19.8091 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | ALLALLA9 - 299 | 2 | X-RAY DIFFRACTION | 1 | ALLALLB9 - 299 | | | | | | |
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