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: 2ZAL 解像度: 1.65→67.236 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.942 / WRfactor Rfree: 0.235 / WRfactor Rwork: 0.193 / SU B: 5.112 / SU ML: 0.085 / Average fsc free: 0.8974 / Average fsc work: 0.9105 / 交差検証法: FREE R-VALUE / ESU R: 0.098 / ESU R Free: 0.102 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2348 | 814 | 1.188 % |
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Rwork | 0.1926 | 67730 | - |
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all | 0.193 | - | - |
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obs | - | 68544 | 99.587 % |
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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: 28.294 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 4.036 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.969 Å2 | 0 Å2 |
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3- | - | - | -3.067 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.65→67.236 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4209 | 0 | 4 | 410 | 4623 |
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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 | 4298 | X-RAY DIFFRACTION | r_bond_other_d0.003 | 0.015 | 4113 | X-RAY DIFFRACTION | r_angle_refined_deg1.694 | 1.63 | 5831 | X-RAY DIFFRACTION | r_angle_other_deg1.564 | 1.57 | 9441 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.848 | 5 | 585 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg28.418 | 22.178 | 202 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.857 | 15 | 686 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg15.917 | 15 | 29 | X-RAY DIFFRACTION | r_chiral_restr0.086 | 0.2 | 574 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 5001 | X-RAY DIFFRACTION | r_gen_planes_other0.002 | 0.02 | 937 | X-RAY DIFFRACTION | r_nbd_refined0.21 | 0.2 | 938 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.182 | 0.2 | 4171 | X-RAY DIFFRACTION | r_nbtor_refined0.166 | 0.2 | 2150 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.086 | 0.2 | 2110 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.141 | 0.2 | 325 | X-RAY DIFFRACTION | r_metal_ion_refined0.112 | 0.2 | 7 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.174 | 0.2 | 13 | X-RAY DIFFRACTION | r_nbd_other0.211 | 0.2 | 39 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.159 | 0.2 | 24 | X-RAY DIFFRACTION | r_mcbond_it1.348 | 2.053 | 2322 | X-RAY DIFFRACTION | r_mcbond_other1.346 | 2.052 | 2321 | X-RAY DIFFRACTION | r_mcangle_it2.039 | 3.069 | 2898 | X-RAY DIFFRACTION | r_mcangle_other2.039 | 3.071 | 2899 | X-RAY DIFFRACTION | r_scbond_it1.605 | 2.337 | 1976 | X-RAY DIFFRACTION | r_scbond_other1.602 | 2.333 | 1974 | X-RAY DIFFRACTION | r_scangle_it2.538 | 3.416 | 2928 | X-RAY DIFFRACTION | r_scangle_other2.538 | 3.416 | 2928 | X-RAY DIFFRACTION | r_lrange_it5.274 | 26.856 | 4898 | X-RAY DIFFRACTION | r_lrange_other5.191 | 26.338 | 4824 | X-RAY DIFFRACTION | r_ncsr_local_group_10.081 | 0.05 | 4515 | X-RAY DIFFRACTION | r_ncsr_local_group_20.067 | 0.05 | 3793 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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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 ncs0.0813 | 0.05008 | 1 | 2 | CCCX-RAY DIFFRACTION | Local ncs0.0813 | 0.05008 | 2 | 3 | BBBX-RAY DIFFRACTION | Local ncs0.06653 | 0.0501 | 2 | 4 | DDDX-RAY DIFFRACTION | Local ncs0.06653 | 0.0501 | | | | | | | | |
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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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1.65-1.693 | 0.206 | 47 | 0.244 | 4981 | X-RAY DIFFRACTION | 99.9404 | 1.693-1.739 | 0.277 | 59 | 0.249 | 4862 | X-RAY DIFFRACTION | 99.9797 | 1.739-1.79 | 0.271 | 44 | 0.239 | 4688 | X-RAY DIFFRACTION | 99.9789 | 1.79-1.845 | 0.221 | 51 | 0.223 | 4567 | X-RAY DIFFRACTION | 99.9351 | 1.845-1.905 | 0.314 | 65 | 0.232 | 4425 | X-RAY DIFFRACTION | 99.8888 | 1.905-1.972 | 0.272 | 60 | 0.234 | 4270 | X-RAY DIFFRACTION | 99.2664 | 1.972-2.046 | 0.282 | 43 | 0.213 | 4120 | X-RAY DIFFRACTION | 99.7843 | 2.046-2.13 | 0.22 | 49 | 0.215 | 3981 | X-RAY DIFFRACTION | 99.3345 | 2.13-2.224 | 0.283 | 41 | 0.21 | 3821 | X-RAY DIFFRACTION | 99.1782 | 2.224-2.333 | 0.258 | 40 | 0.198 | 3658 | X-RAY DIFFRACTION | 99.1421 | 2.333-2.459 | 0.258 | 47 | 0.193 | 3475 | X-RAY DIFFRACTION | 99.2952 | 2.459-2.608 | 0.186 | 50 | 0.183 | 3301 | X-RAY DIFFRACTION | 99.2301 | 2.608-2.788 | 0.229 | 38 | 0.194 | 3098 | X-RAY DIFFRACTION | 98.8962 | 2.788-3.011 | 0.227 | 36 | 0.181 | 2906 | X-RAY DIFFRACTION | 99.3919 | 3.011-3.298 | 0.219 | 33 | 0.179 | 2694 | X-RAY DIFFRACTION | 99.7075 | 3.298-3.686 | 0.206 | 30 | 0.174 | 2464 | X-RAY DIFFRACTION | 99.9199 | 3.686-4.254 | 0.209 | 30 | 0.157 | 2178 | X-RAY DIFFRACTION | 99.4147 | 4.254-5.206 | 0.297 | 16 | 0.162 | 1862 | X-RAY DIFFRACTION | 99.5758 | 5.206-7.344 | 0.322 | 18 | 0.196 | 1489 | X-RAY DIFFRACTION | 100 | 7.344-67.236 | 0.185 | 17 | 0.211 | 879 | X-RAY DIFFRACTION | 99.5556 |
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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 | 0.1626 | -0.3725 | -0.037 | 1.2155 | 0.2173 | 0.0716 | 0.0324 | 0.0564 | 0.0107 | -0.224 | 0.0076 | -0.0828 | -0.0204 | 0.0422 | -0.04 | 0.1582 | -0.0293 | 0.0236 | 0.0802 | -0.0068 | 0.0858 | 16.6547 | 4.9398 | 24.4714 | 2 | 2.1966 | -1.1531 | 3.4901 | 1.9213 | -0.7087 | 6.5212 | 0.188 | -0.2885 | -0.0329 | 0.1482 | -0.0921 | -0.0235 | 0.5324 | -0.6803 | -0.0959 | 0.1538 | -0.1018 | 0.0295 | 0.0988 | 0.0091 | 0.0415 | 8.7635 | -8.341 | 11.1388 | 3 | 0.4781 | 0.323 | 0.0432 | 0.4636 | 0.2284 | 0.417 | 0.0331 | 0.0415 | 0.0485 | -0.0396 | -0.0544 | -0.0241 | 0.0241 | -0.0888 | 0.0214 | 0.0633 | -0.0004 | 0.0099 | 0.0583 | 0.0129 | 0.0943 | 7.7256 | 7.5024 | 22.4458 | 4 | 0.6713 | 0.1675 | -0.0603 | 0.1682 | -0.2839 | 0.6585 | -0.0656 | 0.0221 | 0.0363 | -0.0035 | 0.0692 | -0.0156 | -0.0028 | -0.0875 | -0.0036 | 0.0344 | 0.0227 | -0.004 | 0.0672 | -0.0075 | 0.1262 | 1.9174 | 9.6566 | 38.7215 | 5 | 0.2241 | 0.4646 | -0.5051 | 4.7399 | 2.5283 | 4.5448 | -0.0089 | 0.1116 | 0.0271 | 0.0371 | 0.0196 | 0.0669 | 0.0608 | -0.4317 | -0.0107 | 0.0073 | -0.001 | -0.0211 | 0.1187 | 0.0292 | 0.0957 | -8.071 | 8.0487 | 30.5301 | 6 | 0.5752 | -1.0523 | 0.4264 | 5.4996 | 1.4897 | 1.7597 | 0.2421 | 0.0521 | -0.0234 | -0.556 | -0.3704 | 0.2664 | 0.1249 | -0.1461 | 0.1284 | 0.2027 | -0.0416 | 0.0142 | 0.0797 | -0.0421 | 0.0331 | -4.9514 | -9.5558 | 22.2295 | 7 | 3.2835 | 2.69 | 0.5995 | 2.3397 | 0.7649 | 0.7387 | 0.0639 | -0.0469 | -0.0284 | 0.1052 | -0.0457 | -0.0449 | 0.1051 | 0.0453 | -0.0182 | 0.0514 | -0.0041 | -0.0021 | 0.0581 | 0.0205 | 0.1124 | 14.4665 | 8.5494 | 30.8303 | 8 | 0.382 | 0.243 | -0.1855 | 0.1593 | -0.1577 | 0.5741 | -0.0542 | 0.0092 | 0.0779 | -0.049 | 0.0039 | 0.0313 | 0.2093 | 0.0721 | 0.0504 | 0.079 | 0.0249 | 0.0102 | 0.0372 | 0.004 | 0.1196 | 14.5385 | -1.4562 | 38.4839 | 9 | 1.2112 | 0.6024 | -0.1651 | 0.3985 | -0.2612 | 0.3472 | -0.0395 | 0.0869 | 0.0294 | -0.1263 | -0.034 | -0.0272 | 0.1952 | 0.1378 | 0.0735 | 0.1118 | 0.0839 | 0.0418 | 0.0782 | 0.0215 | 0.0878 | 23.4966 | -5.1209 | 33.4114 | 10 | 2.3878 | 3.6037 | 0.6625 | 6.2762 | 1.562 | 0.6538 | -0.0181 | -0.0157 | 0.0051 | -0.0434 | 0.011 | -0.0286 | 0.0576 | 0.1167 | 0.0071 | 0.0785 | 0.0654 | 0.0359 | 0.1112 | 0.0204 | 0.0827 | 22.5341 | -0.308 | 26.7824 | 11 | 0.4674 | 0.1752 | -0.7292 | 2.8021 | 0.2091 | 1.245 | 0.0601 | 0.0291 | -0.0468 | -0.0255 | -0.0877 | -0.2048 | -0.0842 | -0.0217 | 0.0276 | 0.0662 | 0.0326 | 0.0242 | 0.0988 | 0.0003 | 0.0913 | 19.5969 | 5.6512 | 18.7056 | 12 | 3.392 | -3.8504 | 2.0911 | 5.9566 | -5.2605 | 6.559 | -0.2988 | -0.2092 | 0.0896 | 0.1588 | 0.1027 | -0.1615 | 0.1741 | 0.1194 | 0.1961 | 0.1222 | 0.0445 | 0.0382 | 0.0313 | -0.0102 | 0.0698 | 18.3843 | -7.2873 | 17.0472 | 13 | 0.0174 | -0.0642 | -0.1502 | 0.2756 | 0.6376 | 1.4765 | -0.0219 | -0.0262 | 0.0152 | 0.0602 | 0.0745 | -0.0185 | 0.1398 | 0.1882 | -0.0526 | 0.0781 | 0.0544 | -0.0004 | 0.0944 | 0.006 | 0.0989 | 16.0168 | -5.8379 | 66.0043 | 14 | 3.7075 | 1.225 | -3.9331 | 2.3268 | 0.9846 | 6.8969 | 0.3319 | 0.2365 | -0.0534 | -0.1395 | -0.3548 | -0.058 | -0.6885 | -0.7625 | 0.0229 | 0.1804 | 0.0961 | -0.0569 | 0.1202 | 0.0053 | 0.0413 | 8.0874 | 8.9155 | 78.7628 | 15 | 0.0874 | 0.0685 | 0.1151 | 0.0715 | -0.0459 | 1.2842 | -0.0051 | -0.1134 | 0.0017 | -0.0084 | -0.0853 | -0.0031 | 0.1012 | -0.1927 | 0.0903 | 0.063 | 0.0112 | 0.0071 | 0.1518 | -0.0043 | 0.0574 | 5.6795 | -6.5354 | 66.9994 | 16 | 0.9012 | -0.2639 | 0.0042 | 0.1108 | 0.0942 | 0.7918 | -0.079 | -0.0655 | 0.0209 | 0.0087 | 0.0402 | -0.0133 | 0.1277 | -0.0656 | 0.0388 | 0.0878 | -0.0346 | 0.0211 | 0.0447 | -0.0031 | 0.0988 | 0.7606 | -9.4039 | 50.3788 | 17 | 0.7756 | 1.6136 | 1.9951 | 4.8594 | 3.2046 | 5.7935 | -0.0932 | -0.2129 | 0.0272 | -0.0016 | 0.0478 | 0.1007 | -0.2955 | -0.8345 | 0.0454 | 0.0591 | 0.1027 | 0.0012 | 0.2398 | -0.0056 | 0.0433 | -8.5805 | -1.0976 | 62.3093 | 18 | 1.1083 | -0.0326 | -2.7129 | 2.6732 | 1.8906 | 7.909 | 0.2439 | 0.0637 | 0.1598 | 0.0771 | -0.1225 | 0.3381 | -0.4593 | -0.2556 | -0.1214 | 0.2481 | 0.0936 | -0.0149 | 0.1032 | -0.1044 | 0.1743 | -6.1263 | 13.6986 | 64.8502 | 19 | 1.911 | -1.449 | 0.0772 | 1.5968 | 0.45 | 0.5358 | -0.042 | -0.0291 | 0.0626 | -0.0179 | 0.0001 | -0.0325 | -0.0229 | 0.0017 | 0.042 | 0.074 | 0.0605 | 0.029 | 0.0503 | 0.0234 | 0.1028 | 12.5672 | -7.6136 | 59.2345 | 20 | 0.1311 | -0.1157 | 0.0749 | 0.1048 | -0.0911 | 0.4538 | -0.0428 | -0.0019 | 0.001 | 0.0366 | -0.0038 | 0.0074 | -0.0247 | 0.0723 | 0.0467 | 0.0488 | 0.0374 | -0.0007 | 0.0521 | 0.0107 | 0.1197 | 15.2917 | 1.2488 | 51.4596 | 21 | 3.013 | -2.6126 | 0.8296 | 5.0379 | -0.0248 | 0.4072 | -0.1414 | 0.0102 | 0.1539 | 0.2256 | 0.1131 | -0.1757 | -0.0147 | 0.0578 | 0.0283 | 0.033 | -0.0165 | -0.0109 | 0.1354 | 0.0181 | 0.0643 | 26.4052 | 4.4626 | 57.7305 | 22 | 0.4852 | -0.6978 | 0.1628 | 1.2387 | -0.347 | 0.1596 | -0.0189 | -0.0804 | 0.0001 | -0.0265 | 0.0085 | 0.0327 | -0.001 | 0.0971 | 0.0104 | 0.0586 | 0.0107 | -0.0199 | 0.1688 | 0.0186 | 0.0709 | 20.7864 | 2.0069 | 59.5207 | 23 | 0.6687 | -0.5303 | -0.1346 | 3.5982 | 0.459 | 0.2289 | 0.0534 | -0.0298 | 0.0843 | 0.323 | -0.1044 | -0.0358 | 0.0013 | 0.1616 | 0.0509 | 0.1016 | -0.0143 | -0.0241 | 0.2051 | 0.0462 | 0.0461 | 16.9116 | -2.7723 | 69.5967 | 24 | 0.01 | -0.1753 | 0.0957 | 5.4729 | -0.9558 | 1.1325 | 0.0007 | 0.0137 | 0.0029 | 0.1357 | -0.0395 | -0.0573 | 0.0122 | 0.2009 | 0.0387 | 0.0736 | 0.0236 | -0.0298 | 0.0992 | 0.0117 | 0.0593 | 17.7243 | -0.243 | 73.8943 |
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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 | ALLAAA3 - 14 | 2 | X-RAY DIFFRACTION | 2 | ALLAAA15 - 24 | 3 | X-RAY DIFFRACTION | 3 | ALLAAA25 - 77 | 4 | X-RAY DIFFRACTION | 4 | ALLAAA78 - 133 | 5 | X-RAY DIFFRACTION | 5 | ALLAAA134 - 147 | 6 | X-RAY DIFFRACTION | 6 | ALLAAA148 - 156 | 7 | X-RAY DIFFRACTION | 7 | ALLBBB179 - 200 | 8 | X-RAY DIFFRACTION | 8 | ALLBBB201 - 253 | 9 | X-RAY DIFFRACTION | 9 | ALLBBB254 - 281 | 10 | X-RAY DIFFRACTION | 10 | ALLBBB282 - 294 | 11 | X-RAY DIFFRACTION | 11 | ALLBBB295 - 309 | 12 | X-RAY DIFFRACTION | 12 | ALLBBB310 - 313 | 13 | X-RAY DIFFRACTION | 13 | ALLCCC3 - 14 | 14 | X-RAY DIFFRACTION | 14 | ALLCCC15 - 24 | 15 | X-RAY DIFFRACTION | 15 | ALLCCC25 - 78 | 16 | X-RAY DIFFRACTION | 16 | ALLCCC79 - 136 | 17 | X-RAY DIFFRACTION | 17 | ALLCCC137 - 149 | 18 | X-RAY DIFFRACTION | 18 | ALLCCC150 - 157 | 19 | X-RAY DIFFRACTION | 19 | ALLDDD179 - 201 | 20 | X-RAY DIFFRACTION | 20 | ALLDDD202 - 255 | 21 | X-RAY DIFFRACTION | 21 | ALLDDD256 - 266 | 22 | X-RAY DIFFRACTION | 22 | ALLDDD267 - 292 | 23 | X-RAY DIFFRACTION | 23 | ALLDDD293 - 303 | 24 | X-RAY DIFFRACTION | 24 | ALLDDD304 - 313 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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