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 | XDS | | データ削減 | XDS | | 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: 1BSY 解像度: 1.8→45.971 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.952 / WRfactor Rfree: 0.239 / WRfactor Rwork: 0.19 / SU B: 5.814 / SU ML: 0.087 / Average fsc free: 0.9138 / Average fsc work: 0.9327 / 交差検証法: FREE R-VALUE / ESU R: 0.118 / ESU R Free: 0.119 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2264 | 1000 | 5.731 % |
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Rwork | 0.183 | 16448 | - |
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all | 0.185 | - | - |
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obs | - | 17448 | 99.652 % |
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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: 40.063 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.125 Å2 | 0.062 Å2 | -0 Å2 |
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2- | - | 0.125 Å2 | 0 Å2 |
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3- | - | - | -0.405 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.8→45.971 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1251 | 0 | 4 | 98 | 1353 |
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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_d0.01 | 0.013 | 1278 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.016 | 1245 | X-RAY DIFFRACTION | r_angle_refined_deg1.619 | 1.641 | 1729 | X-RAY DIFFRACTION | r_angle_other_deg1.317 | 1.583 | 2886 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.357 | 5 | 156 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.44 | 25.517 | 58 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.242 | 15 | 239 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg8.308 | 15 | 3 | X-RAY DIFFRACTION | r_chiral_restr0.083 | 0.2 | 170 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 1411 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 255 | X-RAY DIFFRACTION | r_nbd_refined0.194 | 0.2 | 213 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.189 | 0.2 | 1081 | X-RAY DIFFRACTION | r_nbtor_refined0.161 | 0.2 | 589 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.082 | 0.2 | 601 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.138 | 0.2 | 87 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_other0.052 | 0.2 | 1 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.239 | 0.2 | 11 | X-RAY DIFFRACTION | r_nbd_other0.277 | 0.2 | 44 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.199 | 0.2 | 10 | X-RAY DIFFRACTION | r_xyhbond_nbd_other0.052 | 0.2 | 1 | X-RAY DIFFRACTION | r_mcbond_it2.318 | 3.384 | 630 | X-RAY DIFFRACTION | r_mcbond_other2.308 | 3.382 | 629 | X-RAY DIFFRACTION | r_mcangle_it3.425 | 5.049 | 784 | X-RAY DIFFRACTION | r_mcangle_other3.424 | 5.051 | 785 | X-RAY DIFFRACTION | r_scbond_it3.159 | 3.817 | 647 | X-RAY DIFFRACTION | r_scbond_other3.157 | 3.82 | 648 | X-RAY DIFFRACTION | r_scangle_it5.064 | 5.541 | 944 | X-RAY DIFFRACTION | r_scangle_other5.061 | 5.544 | 945 | X-RAY DIFFRACTION | r_lrange_it7.002 | 40.087 | 1358 | X-RAY DIFFRACTION | r_lrange_other7.002 | 39.765 | 1344 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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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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1.8-1.847 | 0.313 | 72 | 0.289 | 1192 | 0.291 | 1281 | 0.801 | 0.826 | 98.6729 | 0.288 | 1.847-1.897 | 0.286 | 71 | 0.257 | 1162 | 0.259 | 1239 | 0.864 | 0.877 | 99.5157 | 0.248 | 1.897-1.952 | 0.258 | 68 | 0.218 | 1124 | 0.22 | 1192 | 0.91 | 0.917 | 100 | 0.199 | 1.952-2.012 | 0.276 | 67 | 0.191 | 1098 | 0.196 | 1165 | 0.899 | 0.936 | 100 | 0.167 | 2.012-2.078 | 0.267 | 64 | 0.19 | 1049 | 0.194 | 1113 | 0.908 | 0.939 | 100 | 0.166 | 2.078-2.151 | 0.23 | 63 | 0.189 | 1047 | 0.191 | 1110 | 0.922 | 0.937 | 100 | 0.166 | 2.151-2.232 | 0.257 | 62 | 0.194 | 1015 | 0.198 | 1078 | 0.919 | 0.937 | 99.9072 | 0.166 | 2.232-2.323 | 0.235 | 59 | 0.191 | 969 | 0.193 | 1029 | 0.938 | 0.947 | 99.9028 | 0.163 | 2.323-2.426 | 0.24 | 57 | 0.171 | 935 | 0.175 | 992 | 0.936 | 0.957 | 100 | 0.146 | 2.426-2.544 | 0.252 | 53 | 0.177 | 875 | 0.181 | 928 | 0.922 | 0.953 | 100 | 0.154 | 2.544-2.681 | 0.207 | 51 | 0.178 | 842 | 0.18 | 901 | 0.939 | 0.952 | 99.1121 | 0.161 | 2.681-2.843 | 0.222 | 49 | 0.206 | 799 | 0.207 | 852 | 0.933 | 0.94 | 99.5305 | 0.194 | 2.843-3.039 | 0.277 | 47 | 0.204 | 771 | 0.208 | 818 | 0.902 | 0.935 | 100 | 0.198 | 3.039-3.281 | 0.303 | 43 | 0.189 | 717 | 0.196 | 760 | 0.904 | 0.951 | 100 | 0.19 | 3.281-3.592 | 0.168 | 40 | 0.183 | 662 | 0.182 | 702 | 0.964 | 0.964 | 100 | 0.188 | 3.592-4.013 | 0.163 | 37 | 0.163 | 603 | 0.163 | 640 | 0.976 | 0.97 | 100 | 0.184 | 4.013-4.628 | 0.233 | 32 | 0.147 | 532 | 0.152 | 567 | 0.949 | 0.972 | 99.4709 | 0.182 | 4.628-5.654 | 0.222 | 28 | 0.147 | 455 | 0.151 | 489 | 0.943 | 0.973 | 98.773 | 0.181 | 5.654-7.936 | 0.226 | 23 | 0.215 | 374 | 0.215 | 401 | 0.958 | 0.954 | 99.0025 | 0.255 | 7.936-45.971 | 0.149 | 14 | 0.201 | 227 | 0.198 | 252 | 0.968 | 0.964 | 95.6349 | 0.281 |
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精密化 TLS | 手法: refined / Origin x: -15.1268 Å / Origin y: 4.2842 Å / Origin z: 3.3141 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0466 Å2 | -0.0245 Å2 | -0.0032 Å2 | - | 0.0368 Å2 | 0.0131 Å2 | - | - | 0.0098 Å2 |
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L | 0.0977 °2 | -0.0134 °2 | 0.2655 °2 | - | 0.9645 °2 | 0.3476 °2 | - | - | 1.7266 °2 |
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S | -0.046 Å ° | 0.0474 Å ° | 0.0127 Å ° | -0.0039 Å ° | -0.0216 Å ° | 0.0505 Å ° | 0.0232 Å ° | 0.0995 Å ° | 0.0676 Å ° |
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精密化 TLSグループ | Selection: ALL |
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