ソフトウェア | 名称 | バージョン | 分類 |
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MAR345 | CCDデータ収集 | PHASER | | 位相決定 | REFMAC | 5.2.0019精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | | |
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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 1NW4 解像度: 2.03→145.86 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.948 / SU B: 5.408 / SU ML: 0.08 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.133 / ESU R Free: 0.125 / 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 | 0.19325 | 6502 | 5 % | RANDOM |
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Rwork | 0.16035 | - | - | - |
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all | 0.16201 | 129248 | - | - |
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obs | 0.16035 | 122746 | 99.37 % | - |
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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: 1.4 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 16.879 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.08 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.08 Å2 | 0 Å2 |
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3- | - | - | 0.16 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.26 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.03→145.86 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 11226 | 0 | 221 | 558 | 12005 |
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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_d0.016 | 0.022 | 11665 | X-RAY DIFFRACTION | r_angle_refined_deg1.396 | 1.983 | 15755 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.698 | 5 | 1471 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg38.925 | 24.762 | 483 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.305 | 15 | 2023 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.515 | 15 | 54 | X-RAY DIFFRACTION | r_chiral_restr0.098 | 0.2 | 1805 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 8580 | X-RAY DIFFRACTION | r_nbd_refined0.198 | 0.2 | 5529 | X-RAY DIFFRACTION | r_nbtor_refined0.301 | 0.2 | 7818 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.121 | 0.2 | 701 | X-RAY DIFFRACTION | r_metal_ion_refined0.119 | 0.2 | 3 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.229 | 0.2 | 42 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.171 | 0.2 | 16 | X-RAY DIFFRACTION | r_mcbond_it0.72 | 1.5 | 7325 | X-RAY DIFFRACTION | r_mcangle_it1.235 | 2 | 11744 | X-RAY DIFFRACTION | r_scbond_it2.28 | 3 | 4424 | X-RAY DIFFRACTION | r_scangle_it3.584 | 4.5 | 4005 | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | Auth asym-ID: A / 数: 144 / Refine-ID: X-RAY DIFFRACTION / Rms dev position: 0 Å Ens-ID | Dom-ID | タイプ | Weight position |
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1 | 1 | medium positional0.5 | 2 | 2 | medium thermal2 | | |
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LS精密化 シェル | 解像度: 2.03→2.082 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.259 | 497 | - |
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Rwork | 0.195 | 8953 | - |
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obs | - | - | 99.62 % |
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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 | 1.7269 | 0.5235 | -1.0417 | 1.7027 | -0.093 | 3.0232 | 0.1574 | 0.0014 | 0.1955 | 0.0644 | -0.0385 | -0.0675 | -0.4344 | 0.1774 | -0.1189 | 0.2114 | -0.0145 | 0.0729 | -0.0686 | -0.0076 | 0.0148 | 43.4998 | 36.8207 | 36.7442 | 2 | 0.7029 | -0.1106 | -0.2511 | 1.6475 | 0.0396 | 0.7221 | 0.0317 | -0.0532 | 0.029 | 0.1106 | 0.0092 | 0.1302 | -0.1611 | -0.0608 | -0.0408 | 0.1206 | 0.0178 | 0.0678 | 0.0028 | 0.0018 | 0.009 | 37.5623 | 22.6862 | 38.7313 | 3 | 0.6377 | 0.4008 | -0.343 | 1.1785 | 0.1785 | 1.8078 | 0.0639 | 0.076 | -0.0209 | -0.0844 | -0.0486 | 0.1995 | -0.1552 | -0.23 | -0.0153 | 0.1044 | 0.0375 | 0.0375 | 0.0609 | 0.0061 | 0.0927 | 30.9781 | 14.4792 | 29.4085 | 4 | 2.6736 | 0.09 | 1.2283 | 1.7021 | 0.4038 | 2.9275 | 0.0109 | 0.0007 | 0.0597 | -0.0736 | 0.0309 | 0.1362 | -0.1933 | -0.1488 | -0.0419 | 0.1409 | 0.0078 | 0.0695 | 0.0064 | 0.0192 | 0.07 | 35.4125 | 19.3844 | 33.3898 | 5 | 3.589 | 0.7842 | 3.4945 | 2.1778 | 2.8929 | 10.9546 | 0.0623 | -0.108 | 0.0272 | 0.0157 | 0.0791 | 0.3055 | -0.6744 | -0.17 | -0.1414 | 0.2431 | 0.0874 | 0.1154 | -0.0133 | 0.0152 | 0.1182 | 28.7387 | 30.4861 | 39.4432 | 6 | 1.6103 | -0.0786 | -0.7386 | 2.2175 | -0.8645 | 2.1493 | 0.1066 | 0.1816 | 0.174 | -0.0315 | 0.009 | 0.1158 | -0.3461 | -0.1562 | -0.1156 | 0.1873 | 0.0327 | 0.0706 | -0.0078 | 0.0212 | 0.0261 | 44.7662 | 33.2507 | 12.772 | 7 | 1.2262 | -0.1652 | -0.3423 | 1.6233 | -0.411 | 0.7095 | 0.0375 | 0.084 | 0.0398 | -0.1921 | -0.0407 | -0.217 | -0.0947 | 0.0432 | 0.0032 | 0.1498 | -0.0085 | 0.0806 | 0.048 | -0.0014 | 0.0576 | 57.7551 | 19.7545 | 14.8772 | 8 | 0.93 | -0.261 | -0.4447 | 0.6565 | -0.0453 | 0.7968 | 0.0675 | -0.0875 | 0.005 | 0.0391 | -0.0525 | -0.1914 | -0.1317 | 0.1839 | -0.015 | 0.1362 | -0.0382 | 0.059 | 0.0631 | -0.001 | 0.0997 | 62.7357 | 19.4965 | 23.6654 | 9 | 1.8591 | 0.3097 | 0.7663 | 1.7683 | 0.4297 | 2.5663 | 0.0411 | 0.0132 | 0.146 | -0.002 | 0.0134 | -0.1372 | -0.1938 | 0.1154 | -0.0545 | 0.1293 | -0.0097 | 0.0748 | 0.0004 | -0.0074 | 0.0743 | 57.5973 | 22.4553 | 20.2633 | 10 | 6.9337 | 2.7191 | 8.0308 | 3.0188 | 3.6761 | 16.0884 | 0.1067 | 0.2091 | 0.1348 | -0.1033 | 0.0431 | -0.1827 | -0.3772 | -0.1201 | -0.1499 | 0.2158 | -0.0011 | 0.1353 | -0.0285 | 0.0399 | 0.1068 | 58.9271 | 33.6093 | 9.0826 | 11 | 1.3864 | 0.1483 | -0.8845 | 1.6164 | -0.4207 | 1.3043 | -0.02 | -0.079 | -0.1681 | 0.0236 | -0.0164 | 0.1005 | 0.0472 | -0.081 | 0.0364 | 0.0543 | -0.002 | 0.0627 | 0.0395 | 0.0364 | 0.0706 | 25.5454 | -9.2383 | 53.3857 | 12 | 3.9999 | 0.3664 | -1.0345 | 0.4871 | 0.455 | 1.4412 | 0.1374 | -0.5392 | -0.0252 | 0.2424 | -0.1481 | -0.1135 | -0.2194 | 0.3185 | 0.0107 | 0.1383 | -0.0328 | 0.0188 | 0.1375 | 0.0278 | 0.0353 | 43.7886 | 4.9119 | 57.9759 | 13 | 0.7548 | 0.2535 | -0.5557 | 0.5751 | -0.0886 | 1.0937 | 0.0236 | -0.1033 | -0.0212 | 0.0617 | -0.0337 | 0.0202 | -0.0476 | 0.0756 | 0.0101 | 0.0855 | -0.0037 | 0.0474 | 0.0396 | 0.0181 | 0.0621 | 41.0488 | 3.5426 | 47.434 | 14 | 1.7799 | -0.2508 | -0.9881 | 1.1607 | 0.0701 | 1.108 | -0.0368 | -0.4121 | -0.0198 | 0.2232 | -0.0353 | -0.0555 | -0.0226 | 0.2501 | 0.0721 | 0.1419 | -0.0056 | 0.0611 | 0.1328 | 0.0483 | 0.0582 | 37.9297 | 0.6057 | 59.2925 | 15 | 62.0919 | -53.2512 | -15.6851 | 69.2866 | 26.0273 | 42.5246 | 1.0985 | 1.2583 | 1.0903 | -2.3745 | -1.3627 | -1.2046 | -2.2925 | -1.9358 | 0.2642 | 0.1642 | 0.1578 | 0.0089 | 0.1171 | -0.0609 | 0.2535 | 13.6085 | 7.1402 | 50.7029 | 16 | 1.3926 | 0.0064 | -0.7235 | 2.3978 | -0.8818 | 3.1009 | -0.0622 | 0.0079 | -0.1341 | -0.2023 | -0.1191 | -0.4016 | 0.1169 | 0.2331 | 0.1813 | 0.062 | 0.0135 | 0.1454 | 0.0171 | -0.0113 | 0.1073 | 77.5587 | -5.4719 | 1.3828 | 17 | 2.3734 | -0.4941 | -0.2997 | 1.0758 | -0.0831 | 1.2171 | -0.0259 | 0.3042 | -0.063 | -0.2118 | -0.0547 | -0.0347 | -0.0536 | 0.0129 | 0.0806 | 0.1308 | -0.001 | 0.0912 | 0.0291 | -0.0252 | 0.0537 | 62.9024 | -0.0764 | 4.1541 | 18 | 0.9666 | -0.1282 | -0.25 | 1.0039 | 0.0837 | 1.0649 | 0.0267 | 0.1189 | 0.0201 | -0.1574 | -0.0274 | -0.0781 | -0.0999 | -0.0464 | 0.0007 | 0.1045 | 0.0135 | 0.0823 | 0.0324 | -0.008 | 0.0618 | 58.1936 | 3.6063 | 7.3308 | 19 | 2.2738 | 0.045 | 0.1804 | 0.772 | 0.3325 | 1.6589 | 0.015 | 0.2102 | -0.1638 | -0.145 | -0.0396 | -0.0525 | 0.0475 | -0.0613 | 0.0246 | 0.1411 | -0.0062 | 0.0753 | 0.0252 | -0.0191 | 0.062 | 55.5428 | 0.6302 | 6.1488 | 20 | 6.6956 | 4.7204 | 1.4284 | 5.4691 | 1.0834 | 2.1909 | 0.0106 | 0.1848 | -0.1234 | -0.3179 | -0.1548 | -0.3127 | 0.0175 | -0.0933 | 0.1442 | 0.1943 | 0.0189 | 0.1585 | 0.0879 | -0.0315 | 0.0335 | 67.029 | 2.0053 | -6.1861 | 21 | 2.0359 | -0.1771 | -0.6637 | 3.0431 | -0.3129 | 1.9627 | -0.1618 | -0.4039 | -0.4003 | 0.26 | 0.0533 | -0.0119 | 0.2329 | 0.1705 | 0.1086 | 0.0538 | 0.0634 | 0.1097 | 0.0127 | 0.1407 | 0.1056 | 45.1571 | -25.5563 | 54.1134 | 22 | 2.3418 | 0.1393 | 0.7623 | 1.1214 | 0.0605 | 3.3794 | -0.2025 | -0.0368 | -0.3165 | -0.1452 | -0.0583 | -0.0432 | 0.3271 | -0.0861 | 0.2608 | 0.115 | -0.0001 | 0.1554 | -0.0827 | 0.0327 | 0.1852 | 42.1766 | -26.3953 | 36.9171 | 23 | 0.8897 | 0.2011 | -0.3324 | 0.8809 | 0.0658 | 1.2598 | -0.1577 | 0.0349 | -0.249 | -0.0697 | 0.0243 | -0.0139 | 0.1981 | 0.0176 | 0.1335 | 0.1024 | 0.0041 | 0.0989 | -0.0279 | 0.0134 | 0.1236 | 44.3886 | -20.1231 | 33.0931 | 24 | 5.4544 | 0.3964 | 0.9889 | 1.412 | -0.4534 | 2.1154 | -0.1569 | -0.0588 | -0.267 | -0.0714 | 0.024 | -0.0187 | 0.1796 | -0.0817 | 0.1329 | 0.1031 | 0.0166 | 0.1293 | -0.0722 | -0.0151 | 0.0904 | 41.6187 | -22.3051 | 36.2984 | 25 | 10.3133 | -3.2382 | 3.6954 | 3.9624 | -1.6811 | 4.2409 | -0.3693 | -0.1404 | -0.3969 | -0.0348 | 0.086 | 0.0098 | 0.4896 | -0.0689 | 0.2833 | 0.1732 | -0.0298 | 0.2188 | -0.1256 | 0.049 | 0.1927 | 39.0721 | -33.379 | 41.8306 | 26 | 1.7356 | -0.4437 | -1.2085 | 2.1951 | 0.2275 | 3.3432 | -0.1566 | 0.1006 | -0.2344 | -0.0245 | 0.0489 | 0.1391 | 0.1845 | -0.0072 | 0.1077 | 0.0732 | -0.0044 | 0.1489 | -0.0454 | -0.0598 | 0.1125 | 63.5824 | -26.1725 | 4.1069 | 27 | 0.7295 | -0.2451 | -0.3177 | 0.889 | 0.285 | 1.3155 | -0.1785 | -0.0743 | -0.2476 | 0.011 | 0.041 | -0.0737 | 0.2436 | 0.1618 | 0.1375 | 0.1012 | 0.0429 | 0.1422 | -0.0191 | 0.0251 | 0.1369 | 62.2089 | -21.7661 | 21.4278 | 28 | 1.6262 | 0.3814 | -0.3216 | 1.1935 | 0.3936 | 1.8505 | -0.1688 | -0.0868 | -0.1376 | -0.0203 | 0.0366 | -0.1963 | 0.1118 | 0.2982 | 0.1322 | 0.0715 | 0.05 | 0.1184 | -0.0236 | 0.0392 | 0.1336 | 63.4417 | -17.6649 | 25.0784 | 29 | 24.5855 | -22.0073 | -14.372 | 71.7102 | 16.765 | 8.6939 | -0.8495 | -1.1542 | 0.292 | -1.1449 | 0.9235 | -2.8696 | 0.6459 | 0.9911 | -0.074 | 0.3368 | 0.2755 | 0.1305 | 0.3293 | 0.1174 | 0.3881 | 81.1438 | -18.3888 | 22.6373 | 30 | 26.5434 | 8.0685 | 5.9974 | 7.4276 | 2.6752 | 4.1339 | -0.0505 | -0.3296 | -0.7597 | -0.0394 | 0.0729 | -0.1575 | 0.7621 | 0.0843 | -0.0224 | 0.2156 | 0.097 | 0.2743 | -0.1321 | 0.0424 | 0.1532 | 66.1684 | -35.517 | 18.103 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A3 - 48 | 2 | X-RAY DIFFRACTION | 2 | A49 - 142 | 3 | X-RAY DIFFRACTION | 3 | A143 - 183 | 4 | X-RAY DIFFRACTION | 4 | A184 - 215 | 5 | X-RAY DIFFRACTION | 5 | A216 - 246 | 6 | X-RAY DIFFRACTION | 6 | B3 - 80 | 7 | X-RAY DIFFRACTION | 7 | B81 - 141 | 8 | X-RAY DIFFRACTION | 8 | B142 - 183 | 9 | X-RAY DIFFRACTION | 9 | B184 - 217 | 10 | X-RAY DIFFRACTION | 10 | B218 - 247 | 11 | X-RAY DIFFRACTION | 11 | C3 - 86 | 12 | X-RAY DIFFRACTION | 12 | C87 - 109 | 13 | X-RAY DIFFRACTION | 13 | C110 - 194 | 14 | X-RAY DIFFRACTION | 14 | C195 - 243 | 15 | X-RAY DIFFRACTION | 15 | C244 - 248 | 16 | X-RAY DIFFRACTION | 16 | D3 - 63 | 17 | X-RAY DIFFRACTION | 17 | D64 - 109 | 18 | X-RAY DIFFRACTION | 18 | D110 - 168 | 19 | X-RAY DIFFRACTION | 19 | D169 - 215 | 20 | X-RAY DIFFRACTION | 20 | D216 - 246 | 21 | X-RAY DIFFRACTION | 21 | E3 - 77 | 22 | X-RAY DIFFRACTION | 22 | E78 - 109 | 23 | X-RAY DIFFRACTION | 23 | E110 - 191 | 24 | X-RAY DIFFRACTION | 24 | E192 - 213 | 25 | X-RAY DIFFRACTION | 25 | E214 - 245 | 26 | X-RAY DIFFRACTION | 26 | F3 - 50 | 27 | X-RAY DIFFRACTION | 27 | F51 - 170 | 28 | X-RAY DIFFRACTION | 28 | F171 - 213 | 29 | X-RAY DIFFRACTION | 29 | F214 - 223 | 30 | X-RAY DIFFRACTION | 30 | F224 - 245 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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