ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0419精密化 | HKL-2000 | | データ削減 | HKL-2000 | | 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: PDB entry 7MLH 解像度: 2.508→39.207 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.918 / SU B: 27.653 / SU ML: 0.286 / 交差検証法: FREE R-VALUE / ESU R: 0.961 / ESU R Free: 0.305 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2471 | 1465 | 5.04 % |
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Rwork | 0.1978 | 27603 | - |
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all | 0.2 | - | - |
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obs | - | 29068 | 99.818 % |
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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: BABINET MODEL PLUS MASK |
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原子変位パラメータ | Biso mean: 63.554 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.1 Å2 | -0 Å2 | 0 Å2 |
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2- | - | -3.385 Å2 | -0 Å2 |
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3- | - | - | 3.485 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.508→39.207 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6247 | 0 | 0 | 190 | 6437 |
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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_d0.006 | 0.011 | 6423 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.016 | 5791 | X-RAY DIFFRACTION | r_angle_refined_deg1.22 | 1.657 | 8789 | X-RAY DIFFRACTION | r_angle_other_deg0.417 | 1.569 | 13426 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.665 | 5 | 851 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg8.549 | 5 | 16 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg11.31 | 10 | 932 | X-RAY DIFFRACTION | r_dihedral_angle_6_deg13.465 | 10 | 224 | X-RAY DIFFRACTION | r_chiral_restr0.052 | 0.2 | 1009 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 7560 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 1368 | X-RAY DIFFRACTION | r_nbd_refined0.2 | 0.2 | 855 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.214 | 0.2 | 5249 | X-RAY DIFFRACTION | r_nbtor_refined0.172 | 0.2 | 3040 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.085 | 0.2 | 3214 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.214 | 0.2 | 215 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_other0.048 | 0.2 | 1 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.183 | 0.2 | 17 | X-RAY DIFFRACTION | r_nbd_other0.307 | 0.2 | 66 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.036 | 0.2 | 2 | X-RAY DIFFRACTION | r_mcbond_it2.547 | 3.613 | 3416 | X-RAY DIFFRACTION | r_mcbond_other2.541 | 3.614 | 3416 | X-RAY DIFFRACTION | r_mcangle_it4.031 | 6.486 | 4263 | X-RAY DIFFRACTION | r_mcangle_other4.032 | 6.487 | 4264 | X-RAY DIFFRACTION | r_scbond_it2.995 | 3.848 | 3007 | X-RAY DIFFRACTION | r_scbond_other2.994 | 3.849 | 3008 | X-RAY DIFFRACTION | r_scangle_it4.714 | 6.953 | 4526 | X-RAY DIFFRACTION | r_scangle_other4.714 | 6.954 | 4527 | X-RAY DIFFRACTION | r_lrange_it7.924 | 44.498 | 25936 | X-RAY DIFFRACTION | r_lrange_other7.917 | 44.455 | 25889 | X-RAY DIFFRACTION | r_ncsr_local_group_10.103 | 0.05 | 6066 | X-RAY DIFFRACTION | r_ncsr_local_group_20.106 | 0.05 | 6140 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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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 | EX-RAY DIFFRACTION | Local ncs0.10301 | 0.05009 | 1 | 2 | EX-RAY DIFFRACTION | Local ncs0.10301 | 0.05009 | 2 | 3 | EX-RAY DIFFRACTION | Local ncs0.10596 | 0.05009 | 2 | 4 | EX-RAY DIFFRACTION | Local ncs0.10596 | 0.05009 | | | | | | | | |
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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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2.508-2.572 | 0.342 | 90 | 0.3 | 1984 | 0.302 | 2095 | 0.92 | 0.95 | 98.9976 | 0.269 | 2.572-2.643 | 0.333 | 109 | 0.268 | 1944 | 0.271 | 2053 | 0.923 | 0.961 | 100 | 0.24 | 2.643-2.719 | 0.303 | 101 | 0.248 | 1907 | 0.251 | 2008 | 0.942 | 0.964 | 100 | 0.216 | 2.719-2.802 | 0.314 | 103 | 0.25 | 1845 | 0.253 | 1949 | 0.939 | 0.961 | 99.9487 | 0.221 | 2.802-2.894 | 0.34 | 81 | 0.248 | 1807 | 0.253 | 1888 | 0.922 | 0.961 | 100 | 0.22 | 2.894-2.995 | 0.319 | 82 | 0.233 | 1769 | 0.236 | 1852 | 0.93 | 0.965 | 99.946 | 0.204 | 2.995-3.107 | 0.277 | 89 | 0.222 | 1673 | 0.225 | 1762 | 0.954 | 0.97 | 100 | 0.196 | 3.107-3.233 | 0.292 | 78 | 0.225 | 1616 | 0.228 | 1694 | 0.948 | 0.97 | 100 | 0.201 | 3.233-3.376 | 0.263 | 68 | 0.204 | 1567 | 0.206 | 1635 | 0.958 | 0.976 | 100 | 0.185 | 3.376-3.539 | 0.23 | 103 | 0.195 | 1472 | 0.197 | 1575 | 0.971 | 0.978 | 100 | 0.177 | 3.539-3.729 | 0.25 | 77 | 0.181 | 1418 | 0.184 | 1495 | 0.959 | 0.981 | 100 | 0.164 | 3.729-3.953 | 0.233 | 78 | 0.174 | 1352 | 0.177 | 1431 | 0.972 | 0.982 | 99.9301 | 0.162 | 3.953-4.223 | 0.233 | 71 | 0.15 | 1277 | 0.154 | 1348 | 0.965 | 0.987 | 100 | 0.142 | 4.223-4.557 | 0.164 | 63 | 0.143 | 1173 | 0.145 | 1241 | 0.983 | 0.987 | 99.5971 | 0.138 | 4.557-4.985 | 0.18 | 71 | 0.144 | 1100 | 0.146 | 1171 | 0.983 | 0.988 | 100 | 0.138 | 4.985-5.562 | 0.215 | 59 | 0.16 | 1011 | 0.163 | 1071 | 0.967 | 0.986 | 99.9066 | 0.156 | 5.562-6.401 | 0.218 | 46 | 0.195 | 900 | 0.197 | 946 | 0.974 | 0.977 | 100 | 0.186 | 6.401-7.788 | 0.223 | 38 | 0.198 | 783 | 0.199 | 823 | 0.968 | 0.975 | 99.757 | 0.196 | 7.788-10.802 | 0.227 | 35 | 0.189 | 610 | 0.191 | 651 | 0.964 | 0.982 | 99.0783 | 0.193 | 10.802-39.207 | 0.302 | 23 | 0.312 | 395 | 0.312 | 421 | 0.958 | 0.948 | 99.2874 | 0.315 |
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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 | 3.5336 | -0.1009 | 0.6865 | 1.9126 | 1.1528 | 3.9345 | 0.2646 | -0.1441 | -0.1322 | 0.0017 | -0.184 | 0.0982 | -0.1762 | -0.3004 | -0.0807 | 0.2051 | 0.0977 | -0.0391 | 0.7782 | -0.0477 | 0.0235 | -21.328 | 30.583 | -20.449 | 2 | 2.9167 | -2.029 | 1.58 | 1.6445 | -0.6451 | 1.7826 | 0.0382 | 0.1309 | -0.1056 | 0.0152 | -0.0628 | 0.1068 | 0.1086 | -0.0143 | 0.0246 | 0.166 | 0.0039 | 0.0105 | 0.6103 | 0.0176 | 0.0554 | 4.953 | 13.053 | -32.328 | 3 | 3.5709 | -0.5263 | 0.6941 | 1.9194 | -0.7648 | 5.0404 | 0.1535 | -0.1483 | -0.366 | -0.1281 | -0.0427 | -0.0155 | 0.1761 | 0.0199 | -0.1108 | 0.0799 | -0.0498 | -0.0272 | 0.6205 | 0.129 | 0.0619 | 21.475 | 32.191 | -65.932 | 4 | 6.1391 | 2.0121 | 2.8701 | 1.9474 | 0.7374 | 3.5665 | 0.2149 | 0.0925 | -0.4013 | -0.0738 | -0.1585 | -0.16 | 0.6594 | 0.2158 | -0.0564 | 0.2584 | 0.0731 | 0.0276 | 0.5409 | -0.0101 | 0.0499 | -6.739 | 13.843 | -55.686 | 5 | 5.7093 | 1.6472 | -1.2873 | 0.9346 | -1.3711 | 2.53 | -0.0311 | 0.0484 | -0.1174 | -0.1272 | -0.0085 | -0.0445 | 0.1921 | -0.0878 | 0.0396 | 0.1577 | 0.0235 | 0.015 | 0.5823 | 0.0122 | 0.0047 | 8.029 | 37.663 | -82.1 | 6 | 2.408 | -0.4389 | -0.3259 | 0.6518 | -0.7984 | 5.6289 | -0.1723 | 0.2282 | 0.0362 | -0.0703 | -0.0853 | 0.0485 | 0.0865 | -0.1786 | 0.2576 | 0.204 | -0.035 | -0.0238 | 0.6971 | -0.0083 | 0.0338 | -18.239 | 25.899 | -56.868 | 7 | 3.383 | -0.6432 | 0.2937 | 1.8003 | 0.8498 | 3.1382 | 0.1231 | -0.2169 | -0.0464 | 0.1121 | -0.1474 | -0.0641 | 0.0072 | -0.3843 | 0.0242 | 0.1853 | -0.0111 | -0.0278 | 0.725 | -0.0437 | 0.011 | -7.626 | 33.858 | -3.854 | 8 | 2.4505 | -0.7242 | 0.6886 | 1.5866 | -1.7844 | 7.9126 | -0.2488 | 0.1025 | 0.4477 | 0.1885 | -0.2293 | -0.3547 | -0.0883 | 0.4544 | 0.4781 | 0.0666 | -0.0176 | -0.0426 | 0.563 | 0.1108 | 0.1563 | 18.275 | 23.111 | -30.409 |
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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 | ALLE1 - 101 | 2 | X-RAY DIFFRACTION | 2 | ALLE102 - 209 | | | | |
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