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-3000 | | データ削減 | HKL-3000 | | 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 / 解像度: 2.059→37.768 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.925 / SU B: 9.803 / SU ML: 0.135 / 交差検証法: FREE R-VALUE / ESU R: 0.276 / ESU R Free: 0.194 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2153 | 695 | 4.997 % |
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Rwork | 0.1687 | 13214 | - |
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all | 0.171 | - | - |
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obs | - | 13909 | 91.057 % |
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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: 21.047 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.061 Å2 | 0 Å2 | -0.092 Å2 |
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2- | - | 0.223 Å2 | 0 Å2 |
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3- | - | - | -0.1 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.059→37.768 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2040 | 0 | 20 | 220 | 2280 |
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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 | 0.012 | 2116 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.016 | 2004 | X-RAY DIFFRACTION | r_angle_refined_deg1.483 | 1.795 | 2882 | X-RAY DIFFRACTION | r_angle_other_deg0.497 | 1.76 | 4619 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.697 | 5 | 275 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg7.516 | 5 | 9 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.628 | 10 | 346 | X-RAY DIFFRACTION | r_dihedral_angle_6_deg14.06 | 10 | 93 | X-RAY DIFFRACTION | r_chiral_restr0.069 | 0.2 | 325 | X-RAY DIFFRACTION | r_chiral_restr_other0.022 | 0.2 | 1 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 2535 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 469 | X-RAY DIFFRACTION | r_nbd_refined0.207 | 0.2 | 430 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.207 | 0.2 | 1814 | X-RAY DIFFRACTION | r_nbtor_refined0.174 | 0.2 | 1028 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.083 | 0.2 | 1118 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.171 | 0.2 | 164 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.189 | 0.2 | 31 | X-RAY DIFFRACTION | r_nbd_other0.235 | 0.2 | 82 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.2 | 0.2 | 24 | X-RAY DIFFRACTION | r_mcbond_it1.575 | 1.675 | 1085 | X-RAY DIFFRACTION | r_mcbond_other1.575 | 1.675 | 1085 | X-RAY DIFFRACTION | r_mcangle_it2.489 | 3.002 | 1353 | X-RAY DIFFRACTION | r_mcangle_other2.49 | 3.002 | 1354 | X-RAY DIFFRACTION | r_scbond_it2.564 | 2.072 | 1031 | X-RAY DIFFRACTION | r_scbond_other2.488 | 2.02 | 1016 | X-RAY DIFFRACTION | r_scangle_it4.033 | 3.641 | 1525 | X-RAY DIFFRACTION | r_scangle_other3.992 | 3.548 | 1502 | X-RAY DIFFRACTION | r_lrange_it6.302 | 22.484 | 2425 | X-RAY DIFFRACTION | r_lrange_other6.122 | 20.599 | 2362 | X-RAY DIFFRACTION | r_ncsr_local_group_10.151 | 0.05 | 3693 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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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 | BX-RAY DIFFRACTION | Local ncs0.15136 | 0.05007 | 1 | 2 | BX-RAY DIFFRACTION | Local ncs0.15136 | 0.05007 | | | | |
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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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2.059-2.112 | 0.217 | 32 | 0.218 | 655 | 0.218 | 1127 | 0.972 | 0.972 | 60.9583 | 0.19 | 2.112-2.17 | 0.229 | 42 | 0.194 | 740 | 0.196 | 1072 | 0.974 | 0.975 | 72.9478 | 0.168 | 2.17-2.233 | 0.326 | 33 | 0.2 | 804 | 0.204 | 1054 | 0.94 | 0.976 | 79.4118 | 0.171 | 2.233-2.301 | 0.211 | 48 | 0.2 | 851 | 0.2 | 1053 | 0.972 | 0.974 | 85.3751 | 0.179 | 2.301-2.376 | 0.248 | 52 | 0.188 | 834 | 0.191 | 1006 | 0.954 | 0.977 | 88.0716 | 0.166 | 2.376-2.459 | 0.295 | 42 | 0.178 | 841 | 0.183 | 970 | 0.948 | 0.98 | 91.0309 | 0.156 | 2.459-2.552 | 0.202 | 40 | 0.167 | 865 | 0.169 | 922 | 0.973 | 0.981 | 98.1562 | 0.149 | 2.552-2.656 | 0.216 | 37 | 0.158 | 852 | 0.161 | 896 | 0.971 | 0.983 | 99.2188 | 0.138 | 2.656-2.773 | 0.209 | 49 | 0.175 | 814 | 0.176 | 868 | 0.97 | 0.98 | 99.424 | 0.155 | 2.773-2.908 | 0.259 | 50 | 0.171 | 764 | 0.177 | 816 | 0.96 | 0.982 | 99.7549 | 0.158 | 2.908-3.064 | 0.279 | 43 | 0.169 | 748 | 0.174 | 795 | 0.947 | 0.983 | 99.4969 | 0.155 | 3.064-3.248 | 0.166 | 47 | 0.165 | 707 | 0.165 | 758 | 0.983 | 0.984 | 99.4723 | 0.154 | 3.248-3.471 | 0.204 | 43 | 0.145 | 658 | 0.148 | 705 | 0.972 | 0.99 | 99.4326 | 0.138 | 3.471-3.746 | 0.168 | 26 | 0.161 | 612 | 0.162 | 640 | 0.983 | 0.985 | 99.6875 | 0.155 | 3.746-4.1 | 0.199 | 23 | 0.148 | 582 | 0.15 | 606 | 0.973 | 0.985 | 99.835 | 0.142 | 4.1-4.577 | 0.151 | 18 | 0.138 | 526 | 0.139 | 545 | 0.989 | 0.989 | 99.8165 | 0.136 | 4.577-5.272 | 0.185 | 27 | 0.15 | 464 | 0.152 | 495 | 0.983 | 0.988 | 99.1919 | 0.15 | 5.272-6.426 | 0.166 | 13 | 0.193 | 403 | 0.192 | 417 | 0.992 | 0.981 | 99.7602 | 0.181 | 6.426-8.959 | 0.248 | 21 | 0.194 | 306 | 0.197 | 327 | 0.963 | 0.981 | 100 | 0.19 | 8.959-37.768 | 0.353 | 9 | 0.191 | 188 | 0.196 | 199 | 0.949 | 0.979 | 98.995 | 0.214 |
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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 | 0.435 | 0.268 | 0.0171 | 1.4142 | -0.5793 | 1.1195 | -0.0123 | 0.0155 | -0.0165 | -0.0269 | 0.0093 | 0.0354 | -0.0121 | 0.0125 | 0.0031 | 0.0027 | -0.0013 | 0.0065 | 0.001 | -0.0033 | 0.0397 | -17.422 | 18.021 | 0.993 | 2 | 0.7177 | -0.5325 | -0.0446 | 1.4438 | 0.2703 | 0.3178 | 0.0176 | 0.0256 | 0.0211 | -0.0126 | -0.0313 | -0.0289 | -0.0023 | -0.0047 | 0.0138 | 0.004 | 0.004 | 0.0138 | 0.0043 | 0.0136 | 0.0522 | 3.899 | -0.015 | 21.686 | 3 | 10.6529 | 0.2443 | -2.7252 | 8.6054 | 1.6525 | 1.0392 | -0.1603 | 0.1517 | 0.0175 | -0.1319 | 0.1173 | 0.2317 | 0.0165 | -0.0161 | 0.043 | 0.0207 | 0.0024 | -0.0237 | 0.0196 | 0.0115 | 0.0669 | -7.629 | 9.525 | 12.475 |
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精密化 TLSグループ | Selection: ALL |
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