ソフトウェア | 名称 | バージョン | 分類 | NB |
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XSCALE | | データスケーリング | | MOLREP | | 位相決定 | | REFMAC | 5.2.0005精密化 | | PDB_EXTRACT | 3 | データ抽出 | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.6→45.13 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.945 / SU B: 2.596 / SU ML: 0.048 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.082 / ESU R Free: 0.08 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.199 | 3865 | 5 % | RANDOM |
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Rwork | 0.177 | - | - | - |
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obs | 0.178 | 76734 | 96.67 % | - |
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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 |
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原子変位パラメータ | Biso mean: 12.575 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.1 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.07 Å2 | 0 Å2 |
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3- | - | - | -0.03 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.6→45.13 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3564 | 0 | 30 | 663 | 4257 |
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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 | 0.022 | 3752 | X-RAY DIFFRACTION | r_angle_refined_deg1.455 | 1.987 | 5088 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.259 | 5 | 498 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg40.956 | 25.772 | 149 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.123 | 15 | 681 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg14.426 | 15 | 8 | X-RAY DIFFRACTION | r_chiral_restr0.183 | 0.2 | 584 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 2768 | X-RAY DIFFRACTION | r_nbd_refined0.21 | 0.2 | 1910 | X-RAY DIFFRACTION | r_nbtor_refined0.314 | 0.2 | 2647 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.146 | 0.2 | 495 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.203 | 0.2 | 55 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.122 | 0.2 | 24 | X-RAY DIFFRACTION | r_mcbond_it0.657 | 1.5 | 2380 | X-RAY DIFFRACTION | r_mcangle_it1.182 | 2 | 3836 | X-RAY DIFFRACTION | r_scbond_it2.354 | 3 | 1388 | X-RAY DIFFRACTION | r_scangle_it3.741 | 4.5 | 1236 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.604→1.646 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.294 | 207 | - |
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Rwork | 0.231 | 4120 | - |
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all | - | 4327 | - |
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obs | - | - | 74.55 % |
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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 | 2.2613 | -0.3499 | -0.744 | 14.1056 | 1.4117 | 5.137 | 0.2511 | 0.0657 | 0.0091 | -0.8141 | -0.4522 | 0.0288 | -0.3577 | -0.6365 | 0.2012 | -0.0254 | 0.0455 | -0.058 | 0.1031 | -0.0141 | -0.0711 | 40.489 | 41.097 | -3.563 | 2 | 1.6325 | 0.8842 | -0.1555 | 1.2733 | 0.2238 | 2.6498 | -0.0919 | 0.0743 | 0.0039 | -0.2926 | -0.0108 | -0.0187 | -0.0101 | 0.1258 | 0.1027 | 0.0292 | 0.015 | 0.0228 | 0.0321 | 0.0213 | -0.001 | 53.997 | 38.237 | -1.235 | 3 | 7.0584 | -0.3999 | -2.9406 | 3.1779 | -0.0488 | 3.9598 | 0.0174 | 0.2041 | -0.2161 | -0.3815 | -0.0384 | 0.0658 | 0.3115 | -0.0431 | 0.021 | 0.0926 | 0.021 | 0.0216 | 0.0243 | -0.0226 | -0.0325 | 52.106 | 28.758 | -0.853 | 4 | 1.0975 | 0.268 | -1.0107 | 1.4611 | -1.1294 | 3.8702 | -0.0128 | 0.0167 | -0.1313 | -0.1486 | -0.022 | -0.0896 | 0.225 | 0.2185 | 0.0348 | -0.023 | 0.0579 | 0.0297 | 0.0588 | 0.0055 | 0.0375 | 57.382 | 28.937 | 11.39 | 5 | 2.5892 | 1.2849 | -1.1872 | 4.8173 | 2.2041 | 4.8742 | -0.0661 | -0.0628 | -0.1732 | -0.1099 | 0.0494 | -0.329 | 0.3806 | 0.5101 | 0.0168 | -0.0117 | 0.1045 | 0.0397 | 0.078 | 0.0125 | 0.0107 | 61.868 | 29.94 | 7.208 | 6 | 1.163 | -0.3881 | 0.1226 | 1.3043 | -0.8283 | 2.1821 | -0.0263 | -0.1056 | 0.0595 | 0.0503 | 0.0385 | -0.1083 | -0.0453 | 0.2627 | -0.0122 | -0.0425 | 0.0161 | 0.005 | 0.0864 | 0.0024 | 0.0198 | 58.907 | 39.342 | 19.587 | 7 | 2.614 | 0.2821 | -0.5951 | 1.8362 | 0.8679 | 5.8115 | -0.0905 | 0.0762 | -0.172 | 0.0763 | 0.0432 | 0.118 | 0.2513 | -0.098 | 0.0473 | -0.0253 | 0.0141 | 0.0205 | 0.0316 | -0.0079 | 0.0641 | 40.075 | 37.843 | 15.835 | 8 | 2.6051 | -2.0444 | -1.8082 | 8.3691 | -1.0191 | 2.1339 | -0.0098 | -0.2157 | 0.299 | 0.0974 | 0.009 | -0.3122 | -0.1159 | 0.0254 | 0.0008 | 0.0016 | 0.0197 | 0.0052 | 0.0387 | -0.0173 | 0.035 | 47.869 | 46.587 | 21.742 | 9 | 7.1579 | 7.2018 | 0.9368 | 11.8289 | 1.358 | 0.4722 | -0.3585 | 0.361 | -0.1966 | -0.1677 | 0.4885 | 0.0408 | -0.0603 | 0.0812 | -0.1299 | -0.0408 | 0.0012 | 0.0467 | 0.0697 | 0.0152 | 0.0142 | 43.128 | 26.483 | 22.53 | 10 | 13.9432 | -2.2091 | 1.2135 | 17.6113 | 1.8987 | 6.8317 | -0.0521 | -0.6797 | -1.7307 | 0.8068 | 0.0408 | 0.3524 | 0.6745 | 0.1471 | 0.0113 | 0.0285 | 0.0432 | 0.0928 | 0.0723 | 0.1251 | 0.2321 | 46.766 | 21.436 | 27.219 | 11 | 0.7616 | 1.0139 | -0.2136 | 1.8848 | -1.1885 | 2.1166 | -0.0308 | -0.0228 | -0.0178 | 0.0088 | -0.0511 | -0.0574 | -0.1027 | 0.1367 | 0.0819 | -0.0032 | 0.0226 | 0.0272 | 0.0568 | -0.0011 | 0.0336 | 51.162 | 43.232 | 16.18 | 12 | 6.6464 | 7.347 | -0.2994 | 8.782 | 0.7336 | 2.4989 | -0.0073 | 0.076 | 0.1565 | -0.3121 | -0.2139 | 0.1974 | 0.0339 | -0.2579 | 0.2212 | 0.0055 | 0.0176 | -0.0122 | 0.0737 | -0.0191 | 0.0016 | 43.171 | 39.072 | 2.95 | 13 | 3.6147 | -1.9755 | 0.234 | 8.2255 | 1.5326 | 6.7033 | -0.0497 | 0.1012 | -0.1908 | -0.322 | -0.2512 | 0.49 | -0.1436 | -0.5962 | 0.3009 | -0.0605 | 0.036 | -0.0303 | 0.1163 | -0.0489 | 0.0265 | 33.832 | 40.592 | 7.156 | 14 | 2.857 | -1.5168 | 0.4282 | 6.7729 | 2.5047 | 2.669 | 0.1106 | 0.1502 | 0.0333 | -0.0489 | -0.2283 | 0.2122 | -0.2184 | -0.3562 | 0.1177 | -0.0248 | 0.066 | -0.0002 | 0.0783 | -0.0241 | 0.0349 | 34.474 | 49.024 | 15.113 | 15 | 1.6589 | 0.0612 | -0.3773 | 0.7084 | 0.3591 | 2.1109 | 0.061 | 0.0876 | 0.1326 | -0.1301 | 0.0052 | 0.1231 | -0.202 | -0.1035 | -0.0662 | 0.022 | 0.0379 | -0.0053 | 0.0334 | 0.0089 | 0.0159 | 42.625 | 46.645 | 6.599 | 16 | 7.8169 | -2.0308 | -6.1832 | 44.6096 | 22.2891 | 34.1914 | 0.6222 | 0.7871 | -0.3875 | -1.3358 | -1.2953 | 0.9424 | -0.9279 | -2.508 | 0.673 | -0.0581 | 0.0996 | -0.0899 | 0.2487 | -0.0764 | -0.0201 | 32.025 | 39.559 | -1.03 | 17 | 4.608 | -10.428 | 2.7596 | 43.4439 | -15.529 | 8.6849 | 0.225 | 0.0967 | 0.0601 | 1.6313 | -0.5863 | 0.3828 | -0.4021 | 0.326 | 0.3613 | 0.1217 | -0.0411 | 0.1485 | -0.0223 | -0.0304 | -0.0227 | 67.196 | 31.927 | 56.859 | 18 | 8.0445 | -1.7343 | 4.1361 | 2.0693 | -0.6197 | 3.0173 | -0.0716 | -0.1996 | 0.2024 | 0.3831 | 0.0366 | 0.2019 | -0.1789 | -0.0528 | 0.035 | 0.0734 | 0.0051 | 0.0353 | 0.0084 | -0.0167 | 0.0149 | 73.859 | 41.014 | 51.303 | 19 | 1.0659 | -0.6717 | 0.6242 | 1.6504 | 0.0988 | 1.3038 | 0.0012 | 0.0226 | 0.0209 | 0.2476 | 0.0134 | 0.0273 | -0.0828 | 0.0498 | -0.0146 | 0.0408 | -0.0153 | -0.0057 | 0.0312 | 0.0052 | 0.0154 | 80.514 | 33.856 | 46.956 | 20 | 0.6915 | 0.0063 | -0.0671 | 1.4324 | 0.6028 | 1.3052 | 0.0679 | -0.0357 | 0.0528 | 0.0868 | -0.0171 | -0.1697 | -0.0934 | 0.0465 | -0.0508 | 0.0148 | -0.0209 | -0.0117 | 0.0198 | 0.0076 | 0.0436 | 83.859 | 35.004 | 41.604 | 21 | 1.349 | 0.3657 | 0.649 | 1.9995 | 1.4751 | 3.5736 | 0.0209 | 0.1269 | 0.126 | -0.0706 | 0.0016 | -0.0223 | -0.2446 | -0.0066 | -0.0225 | -0.0004 | -0.0087 | 0.0164 | 0.0346 | 0.0253 | 0.0452 | 81.887 | 33.565 | 29.983 | 22 | 0.4446 | -0.0058 | -0.2858 | 1.4121 | 0.8728 | 1.2469 | 0.044 | 0.0281 | 0.0011 | -0.0335 | -0.0089 | -0.2787 | -0.0234 | 0.1269 | -0.0351 | -0.0118 | -0.0102 | 0.0038 | 0.0294 | 0.0008 | 0.0782 | 88.59 | 27.694 | 35.317 | 23 | 0.6344 | 0.9695 | 0.3055 | 2.8014 | 1.8963 | 5.2048 | -0.033 | 0.0267 | -0.1218 | -0.0163 | 0.0217 | -0.2266 | 0.0699 | 0.0951 | 0.0113 | -0.0108 | 0.0088 | 0.0071 | 0.0156 | -0.0079 | 0.0922 | 86.548 | 14.853 | 34.107 | 24 | 1.6256 | 0.125 | 0.1729 | 1.1154 | 0.3395 | 0.9279 | 0.0531 | -0.0737 | -0.0042 | 0.1613 | 0.0126 | -0.0462 | 0.003 | 0.0117 | -0.0657 | 0.0017 | -0.0059 | -0.0134 | 0.0169 | 0.0284 | 0.022 | 79.22 | 22.852 | 43.9 | 25 | 2.263 | -0.1578 | -1.2337 | 3.6474 | -1.0347 | 2.5297 | 0.0108 | 0.0461 | 0.0034 | -0.0175 | -0.0288 | 0.0332 | -0.036 | -0.0671 | 0.018 | -0.0016 | -0.0211 | -0.0015 | 0.0316 | 0.0096 | 0.0276 | 70.895 | 15.354 | 40.233 | 26 | 4.3052 | -2.6564 | 3.0239 | 4.1818 | -3.618 | 3.3314 | -0.0642 | -0.0111 | -0.0778 | 0.0951 | 0.2243 | 0.2229 | -0.0352 | -0.2765 | -0.1601 | -0.0389 | 0.0236 | -0.0006 | 0.0799 | 0.016 | 0.0236 | 69.843 | 23.406 | 27.576 | 27 | 3.9872 | -1.9259 | 1.3359 | 21.5352 | -10.5208 | 10.4253 | -0.0349 | 0.8475 | -0.08 | -1.5498 | 0.2281 | -0.0043 | 0.686 | -0.131 | -0.1932 | 0.0614 | -0.0506 | -0.0313 | 0.1836 | 0.0358 | -0.0336 | 73.867 | 25.373 | 18.709 | 28 | 0.7303 | 0.1255 | 0.1867 | 0.854 | 0.9315 | 3.118 | -0.0023 | -0.0216 | -0.0488 | 0.0905 | -0.0612 | -0.0282 | 0.0009 | 0.0103 | 0.0635 | 0.019 | -0.0193 | -0.0178 | 0.0305 | 0.016 | 0.0347 | 78.045 | 19.72 | 44.407 | 29 | 8.8525 | -5.0587 | 4.9983 | 3.3742 | -1.9654 | 5.3302 | 0.0859 | -0.0555 | -0.1208 | 0.3599 | -0.0227 | 0.4762 | -0.2147 | -0.0241 | -0.0632 | 0.0198 | 0.0014 | 0.0612 | -0.0056 | 0.0108 | 0.093 | 67.662 | 32.357 | 47.144 | 30 | 4.1292 | -0.4956 | -1.2082 | 5.0341 | 0.2398 | 6.5242 | 0.0346 | 0.1195 | 0.082 | 0.2178 | -0.0855 | 0.4841 | -0.0633 | -0.2588 | 0.0509 | -0.0255 | 0.0021 | 0.0648 | 0.0137 | -0.001 | 0.0751 | 60.305 | 27.126 | 46.704 | 31 | 2.2682 | 0.303 | -1.7055 | 4.3043 | 0.1928 | 2.2448 | 0.0941 | 0.0588 | 0.0369 | 0.215 | -0.0699 | 0.2771 | -0.0118 | -0.1067 | -0.0242 | 0.0079 | -0.0268 | 0.0348 | 0.0386 | 0.008 | 0.0452 | 63.11 | 16.818 | 47.739 | 32 | 2.6423 | -0.3105 | 0.9088 | 3.1241 | 0.0703 | 1.5126 | 0.1242 | -0.1788 | 0.1648 | 0.5296 | -0.1437 | 0.2225 | -0.1674 | -0.106 | 0.0195 | 0.0421 | -0.0173 | 0.0942 | 0.0214 | -0.0078 | 0.0148 | 66.372 | 28.754 | 52.841 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | AA0 - 9 | 1 - 10 | 2 | X-RAY DIFFRACTION | 2 | AA10 - 37 | 11 - 38 | 3 | X-RAY DIFFRACTION | 3 | AA38 - 49 | 39 - 50 | 4 | X-RAY DIFFRACTION | 4 | AA50 - 80 | 51 - 81 | 5 | X-RAY DIFFRACTION | 5 | AA81 - 93 | 82 - 94 | 6 | X-RAY DIFFRACTION | 6 | AA94 - 123 | 95 - 124 | 7 | X-RAY DIFFRACTION | 7 | AA124 - 138 | 125 - 139 | 8 | X-RAY DIFFRACTION | 8 | AA139 - 144 | 140 - 145 | 9 | X-RAY DIFFRACTION | 9 | AA145 - 161 | 146 - 162 | 10 | X-RAY DIFFRACTION | 10 | AA162 - 170 | 163 - 171 | 11 | X-RAY DIFFRACTION | 11 | AA171 - 183 | 172 - 184 | 12 | X-RAY DIFFRACTION | 12 | AA184 - 192 | 185 - 193 | 13 | X-RAY DIFFRACTION | 13 | AA193 - 202 | 194 - 203 | 14 | X-RAY DIFFRACTION | 14 | AA203 - 209 | 204 - 210 | 15 | X-RAY DIFFRACTION | 15 | AA210 - 226 | 211 - 227 | 16 | X-RAY DIFFRACTION | 16 | AA227 - 233 | 228 - 234 | 17 | X-RAY DIFFRACTION | 17 | BB0 - 6 | 1 - 7 | 18 | X-RAY DIFFRACTION | 18 | BB7 - 22 | 8 - 23 | 19 | X-RAY DIFFRACTION | 19 | BB23 - 42 | 24 - 43 | 20 | X-RAY DIFFRACTION | 20 | BB43 - 65 | 44 - 66 | 21 | X-RAY DIFFRACTION | 21 | BB66 - 84 | 67 - 85 | 22 | X-RAY DIFFRACTION | 22 | BB85 - 101 | 86 - 102 | 23 | X-RAY DIFFRACTION | 23 | BB102 - 109 | 103 - 110 | 24 | X-RAY DIFFRACTION | 24 | BB110 - 132 | 111 - 133 | 25 | X-RAY DIFFRACTION | 25 | BB133 - 143 | 134 - 144 | 26 | X-RAY DIFFRACTION | 26 | BB144 - 160 | 145 - 161 | 27 | X-RAY DIFFRACTION | 27 | BB161 - 170 | 162 - 171 | 28 | X-RAY DIFFRACTION | 28 | BB171 - 184 | 172 - 185 | 29 | X-RAY DIFFRACTION | 29 | BB185 - 192 | 186 - 193 | 30 | X-RAY DIFFRACTION | 30 | BB193 - 202 | 194 - 203 | 31 | X-RAY DIFFRACTION | 31 | BB203 - 214 | 204 - 215 | 32 | X-RAY DIFFRACTION | 32 | BB215 - 233 | 216 - 234 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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