ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0257精密化 | xia2 | | データ削減 | xia2 | | 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 開始モデル: 6SIW 解像度: 1.89→71.128 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.954 / WRfactor Rfree: 0.237 / WRfactor Rwork: 0.202 / SU B: 10.773 / SU ML: 0.143 / Average fsc free: 0.8366 / Average fsc work: 0.8455 / 交差検証法: FREE R-VALUE / ESU R: 0.148 / ESU R Free: 0.136 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2303 | 3811 | 4.9 % |
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Rwork | 0.1978 | 73962 | - |
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all | 0.199 | - | - |
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obs | - | 77773 | 99.949 % |
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溶媒の処理 | イオンプローブ半径: 0.7 Å / 減衰半径: 0.7 Å / VDWプローブ半径: 1.1 Å / 溶媒モデル: MASK BULK SOLVENT |
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原子変位パラメータ | Biso mean: 47.313 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -2.732 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 3.626 Å2 | 0 Å2 |
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3- | - | - | -0.894 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.89→71.128 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6727 | 0 | 67 | 160 | 6954 |
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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_d0.012 | 0.013 | 6958 | X-RAY DIFFRACTION | r_bond_other_d0.003 | 0.017 | 6440 | X-RAY DIFFRACTION | r_angle_refined_deg1.563 | 1.666 | 9490 | X-RAY DIFFRACTION | r_angle_other_deg1.306 | 1.573 | 14836 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.974 | 5 | 858 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg30.437 | 19.742 | 388 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.626 | 15 | 1076 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg21.446 | 15 | 77 | X-RAY DIFFRACTION | r_chiral_restr0.067 | 0.2 | 896 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 7881 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 1585 | X-RAY DIFFRACTION | r_nbd_refined0.193 | 0.2 | 1270 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.18 | 0.2 | 6053 | X-RAY DIFFRACTION | r_nbtor_refined0.161 | 0.2 | 3316 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.078 | 0.2 | 3174 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.147 | 0.2 | 260 | X-RAY DIFFRACTION | r_metal_ion_refined0.056 | 0.2 | 1 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.18 | 0.2 | 17 | X-RAY DIFFRACTION | r_nbd_other0.218 | 0.2 | 57 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.205 | 0.2 | 8 | X-RAY DIFFRACTION | r_mcbond_it1.795 | 2.831 | 3444 | X-RAY DIFFRACTION | r_mcbond_other1.792 | 2.83 | 3443 | X-RAY DIFFRACTION | r_mcangle_it2.734 | 4.236 | 4298 | X-RAY DIFFRACTION | r_mcangle_other2.734 | 4.237 | 4299 | X-RAY DIFFRACTION | r_scbond_it2.196 | 3.08 | 3514 | X-RAY DIFFRACTION | r_scbond_other2.195 | 3.08 | 3513 | X-RAY DIFFRACTION | r_scangle_it3.478 | 4.518 | 5192 | X-RAY DIFFRACTION | r_scangle_other3.478 | 4.518 | 5193 | X-RAY DIFFRACTION | r_lrange_it5.322 | 32.462 | 7546 | X-RAY DIFFRACTION | r_lrange_other5.323 | 32.406 | 7529 | X-RAY DIFFRACTION | r_ncsr_local_group_10.095 | 0.05 | 12963 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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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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1.89-1.939 | 0.375 | 272 | 0.348 | 5426 | 0.35 | 5699 | 0.415 | 0.449 | 99.9825 | 0.328 | 1.939-1.992 | 0.314 | 291 | 0.328 | 5252 | 0.327 | 5545 | 0.553 | 0.517 | 99.9639 | 0.305 | 1.992-2.05 | 0.298 | 284 | 0.291 | 5124 | 0.291 | 5409 | 0.765 | 0.753 | 99.9815 | 0.263 | 2.05-2.113 | 0.283 | 238 | 0.264 | 5019 | 0.265 | 5257 | 0.831 | 0.827 | 100 | 0.235 | 2.113-2.182 | 0.297 | 282 | 0.247 | 4790 | 0.25 | 5075 | 0.843 | 0.857 | 99.9409 | 0.22 | 2.182-2.259 | 0.268 | 227 | 0.226 | 4723 | 0.227 | 4951 | 0.865 | 0.889 | 99.9798 | 0.2 | 2.259-2.344 | 0.25 | 223 | 0.21 | 4523 | 0.212 | 4747 | 0.906 | 0.917 | 99.9789 | 0.187 | 2.344-2.439 | 0.253 | 246 | 0.207 | 4365 | 0.209 | 4612 | 0.917 | 0.921 | 99.9783 | 0.186 | 2.439-2.548 | 0.261 | 199 | 0.201 | 4168 | 0.203 | 4370 | 0.918 | 0.934 | 99.9314 | 0.18 | 2.548-2.672 | 0.224 | 238 | 0.202 | 4000 | 0.203 | 4241 | 0.93 | 0.935 | 99.9293 | 0.184 | 2.672-2.816 | 0.245 | 203 | 0.198 | 3788 | 0.2 | 3991 | 0.919 | 0.938 | 100 | 0.186 | 2.816-2.987 | 0.247 | 185 | 0.205 | 3630 | 0.207 | 3817 | 0.922 | 0.934 | 99.9476 | 0.201 | 2.987-3.193 | 0.251 | 156 | 0.213 | 3434 | 0.215 | 3591 | 0.921 | 0.933 | 99.9722 | 0.211 | 3.193-3.448 | 0.214 | 140 | 0.2 | 3183 | 0.201 | 3327 | 0.945 | 0.952 | 99.8798 | 0.206 | 3.448-3.776 | 0.227 | 159 | 0.186 | 2936 | 0.188 | 3095 | 0.941 | 0.955 | 100 | 0.198 | 3.776-4.22 | 0.2 | 142 | 0.165 | 2667 | 0.167 | 2813 | 0.959 | 0.965 | 99.8578 | 0.19 | 4.22-4.87 | 0.178 | 99 | 0.148 | 2397 | 0.149 | 2497 | 0.969 | 0.974 | 99.96 | 0.178 | 4.87-5.958 | 0.206 | 96 | 0.168 | 2015 | 0.169 | 2114 | 0.958 | 0.966 | 99.8581 | 0.203 | 5.958-8.396 | 0.169 | 86 | 0.157 | 1585 | 0.157 | 1675 | 0.97 | 0.971 | 99.7612 | 0.196 | 8.396-71.128 | 0.183 | 45 | 0.176 | 937 | 0.177 | 986 | 0.975 | 0.97 | 99.5943 | 0.229 |
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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 | 1.1214 | -0.2007 | 0.4287 | 0.858 | 0.4177 | 2.3442 | 0.0694 | -0.3842 | -0.4382 | 0.1173 | 0.0919 | -0.0088 | 0.5452 | -0.177 | -0.1613 | 0.1326 | -0.0412 | -0.0367 | 0.1567 | 0.167 | 0.2021 | -31.2548 | -24.1558 | -13.5355 | 2 | 2.1166 | -0.5906 | 0.0312 | 0.7472 | 0.117 | 1.354 | 0.0271 | 0.1135 | 0.0442 | -0.2015 | -0.0113 | -0.0723 | -0.1031 | 0.1079 | -0.0158 | 0.1206 | -0.0313 | -0.0174 | 0.0273 | 0.0107 | 0.0391 | -26.1609 | -8.9329 | -42.3715 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | ALLA*4 - 601 | 2 | X-RAY DIFFRACTION | 2 | ALLB*0 - 801 | | | | |
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