ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.20.1_4487精密化 | XDS | | データ削減 | XDS | | データスケーリング | PHENIX | | 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: 1.03→33.34 Å / SU ML: 0.0971 / 交差検証法: FREE R-VALUE / 位相誤差: 17.1228 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1829 | 4564 | 5 % |
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Rwork | 0.1651 | 86941 | - |
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obs | - | 91316 | 93.73 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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原子変位パラメータ | Biso mean: 15.51 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.03→33.34 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1358 | 0 | 0 | 330 | 1688 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.0102 | 1376 | X-RAY DIFFRACTION | f_angle_d1.059 | 1868 | X-RAY DIFFRACTION | f_chiral_restr0.0778 | 213 | X-RAY DIFFRACTION | f_plane_restr0.0118 | 253 | X-RAY DIFFRACTION | f_dihedral_angle_d4.3865 | 202 | | | | | |
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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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1.03-1.04 | 0.3236 | 76 | 0.3294 | 1450 | X-RAY DIFFRACTION | 47.72 | 1.04-1.05 | 0.2853 | 99 | 0.278 | 1874 | X-RAY DIFFRACTION | 60.84 | 1.05-1.06 | 0.2886 | 110 | 0.2544 | 2094 | X-RAY DIFFRACTION | 67.92 | 1.06-1.08 | 0.2428 | 125 | 0.2306 | 2379 | X-RAY DIFFRACTION | 77.4 | 1.08-1.09 | 0.2022 | 136 | 0.205 | 2582 | X-RAY DIFFRACTION | 84.73 | 1.09-1.11 | 0.2262 | 150 | 0.1971 | 2829 | X-RAY DIFFRACTION | 91.49 | 1.11-1.12 | 0.203 | 156 | 0.1841 | 2963 | X-RAY DIFFRACTION | 96.06 | 1.12-1.14 | 0.1694 | 156 | 0.1807 | 2970 | X-RAY DIFFRACTION | 97.14 | 1.14-1.16 | 0.1814 | 158 | 0.175 | 2992 | X-RAY DIFFRACTION | 97.4 | 1.16-1.18 | 0.179 | 159 | 0.1731 | 3027 | X-RAY DIFFRACTION | 98.09 | 1.18-1.2 | 0.1823 | 157 | 0.1795 | 2978 | X-RAY DIFFRACTION | 97.79 | 1.2-1.22 | 0.1856 | 161 | 0.1821 | 3051 | X-RAY DIFFRACTION | 98.47 | 1.22-1.24 | 0.1818 | 159 | 0.1925 | 3022 | X-RAY DIFFRACTION | 98.36 | 1.24-1.27 | 0.2132 | 161 | 0.1742 | 3051 | X-RAY DIFFRACTION | 98.44 | 1.27-1.29 | 0.1738 | 160 | 0.1643 | 3050 | X-RAY DIFFRACTION | 98.8 | 1.29-1.32 | 0.1649 | 161 | 0.1575 | 3057 | X-RAY DIFFRACTION | 98.83 | 1.32-1.36 | 0.1994 | 160 | 0.1591 | 3042 | X-RAY DIFFRACTION | 98.67 | 1.36-1.39 | 0.1966 | 162 | 0.1566 | 3070 | X-RAY DIFFRACTION | 98.87 | 1.39-1.44 | 0.1691 | 160 | 0.1605 | 3041 | X-RAY DIFFRACTION | 98.25 | 1.44-1.48 | 0.1541 | 162 | 0.1523 | 3078 | X-RAY DIFFRACTION | 99.42 | 1.48-1.53 | 0.1575 | 161 | 0.1534 | 3054 | X-RAY DIFFRACTION | 99.35 | 1.53-1.6 | 0.1459 | 164 | 0.1466 | 3132 | X-RAY DIFFRACTION | 99.67 | 1.6-1.67 | 0.1466 | 162 | 0.1455 | 3067 | X-RAY DIFFRACTION | 99.35 | 1.67-1.76 | 0.1748 | 162 | 0.1572 | 3077 | X-RAY DIFFRACTION | 97.88 | 1.76-1.87 | 0.1817 | 163 | 0.1606 | 3099 | X-RAY DIFFRACTION | 99.57 | 1.87-2.01 | 0.2108 | 164 | 0.1635 | 3119 | X-RAY DIFFRACTION | 99.85 | 2.01-2.21 | 0.1795 | 166 | 0.1522 | 3162 | X-RAY DIFFRACTION | 99.85 | 2.21-2.53 | 0.1653 | 165 | 0.1536 | 3131 | X-RAY DIFFRACTION | 98.86 | 2.53-3.19 | 0.1929 | 168 | 0.1693 | 3183 | X-RAY DIFFRACTION | 99.67 | 3.19-33.34 | 0.1889 | 174 | 0.1705 | 3317 | X-RAY DIFFRACTION | 99.09 |
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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 | 2.36363404816 | 1.22880645908 | -1.74618378831 | 1.45116081147 | -1.51646103733 | 2.13699324188 | 0.0239011326978 | 0.155824445173 | 0.0941704726288 | 0.00953149207322 | 0.0799732607064 | 0.0481710720872 | -0.0183936044327 | -0.0561746543584 | -0.0857257245828 | 0.119562801497 | -0.0224860700776 | 0.00794222920535 | 0.115496321417 | -0.00359524995424 | 0.0894430216594 | -2.55778065596 | 8.04533466261 | 18.4634526905 | 2 | 0.481696173476 | 0.167794015466 | -1.14649278376 | 0.733331881508 | -0.821337598279 | 4.67875602858 | 0.0785319172206 | 0.00280580714125 | 0.108874019633 | 0.0370217754875 | -0.00524252980285 | 0.0109062921571 | -0.298896466102 | -0.0036928205037 | -0.0762598376711 | 0.122834452918 | -0.00838220618183 | 0.0053394919862 | 0.0971290051242 | -0.000728489281446 | 0.118898461589 | -10.2306391321 | 12.7645490722 | 18.6254496578 | 3 | 4.02829308413 | -1.84820073129 | -1.39429033407 | 3.9655532568 | 4.01347059185 | 4.13406775925 | 0.0218584808993 | 0.249666449928 | 0.049284717364 | -0.450556001225 | 0.0509495441423 | -0.177592774106 | -0.364445200505 | 0.0836247288162 | -0.0309519375897 | 0.150985316463 | -0.0398065688905 | 0.00448498304084 | 0.147441332205 | 0.00844040225124 | 0.119447474892 | -0.0938505261874 | 9.92984845147 | 2.92759015781 | 4 | 3.04568490539 | -0.849922812804 | -0.849304397217 | 0.644167858434 | 0.245128022041 | 1.41424582011 | -0.0360644545663 | -0.0756791817054 | -0.133496360726 | -0.013340601026 | -0.00548599182984 | 0.0998954140095 | -0.091461843899 | -0.00300946030506 | 0.0390156200099 | 0.0974139742393 | -0.00144337007302 | -0.0111495211681 | 0.0848568658787 | -0.00154536984089 | 0.102191625185 | -12.9021775599 | 5.82914986501 | 12.5179682894 | 5 | 3.40760202745 | -0.41830745903 | -0.649642619023 | 1.56241112875 | 0.485701633289 | 1.54764483324 | -0.0501439275544 | 0.0532792414077 | 0.0056227169932 | -0.069304570622 | 0.00377685033983 | 0.0770851032794 | -0.0999677870435 | -0.0243564798318 | 0.0386406859955 | 0.104448624471 | -0.00578642677028 | -0.0120311878454 | 0.0872053829153 | 0.00106583422974 | 0.0735585407186 | -11.9725556163 | 3.77406523749 | 3.35446355653 | 6 | 2.73929929842 | -0.319765435753 | 0.111144296191 | 1.66126346724 | 0.130930975305 | 1.18973992966 | 0.0396838032059 | 0.0459711458793 | 0.0542644172983 | -0.0920344313285 | -0.03880061564 | 0.0855059945186 | -0.0271330596724 | -0.0544098341516 | -0.0059785372832 | 0.0892635493317 | 0.00356736385981 | -0.00189732543596 | 0.0681216139663 | 0.00384844785637 | 0.081496554674 | -15.8501005004 | -3.08309633148 | 6.73810585226 | 7 | 3.82638362163 | -1.59235672846 | 1.08297351555 | 3.88183449907 | -0.960966601427 | 3.50367804372 | 0.0120653945378 | 0.168240003963 | -0.0557549236614 | -0.146106625672 | 0.0265824702463 | 0.231061037289 | 0.225310408889 | -0.169191810337 | -0.0304827523376 | 0.122226338619 | -0.00766544028108 | -0.010874914561 | 0.0928211869116 | 0.00172972748231 | 0.0846115315177 | -16.3975290534 | -12.0094661456 | 4.47663279889 | 8 | 4.00373685964 | -0.687968533984 | -0.579434890756 | 1.49459549638 | 0.0115136540923 | 1.41564825663 | -0.045782240239 | -0.0497787668088 | -0.0207034839706 | -0.0271502738694 | 0.0408187249927 | 0.0188199656804 | 0.109896067655 | -0.000280905170276 | 0.000757327681281 | 0.0950160825133 | 0.00160004099363 | -0.000921008505191 | 0.0810374295775 | 0.00478938848161 | 0.080924271673 | -13.7259735306 | -13.518332611 | 13.3053846877 | 9 | 2.06395789782 | 0.310976301714 | 0.30907260237 | 0.908408510399 | 0.10351744855 | 0.890345203804 | 0.0029233333843 | -0.00189226496699 | -0.2255246539 | 0.0159105332263 | 0.0219127434315 | 0.0729332287125 | 0.163905656152 | -0.0998147844191 | -0.0222230519152 | 0.104107809018 | -0.0131932731868 | 0.00560880094718 | 0.0908966656089 | 3.06112846114E-5 | 0.118587778615 | -16.1246948008 | -17.6926239146 | 18.0271926736 | 10 | 4.16736719763 | 2.37568959128 | -0.456104670796 | 3.33731686188 | -0.104888684355 | 2.12380124039 | 0.0793530140863 | 0.0590530311033 | 0.172260355324 | 0.131184165531 | -0.0233830859688 | 0.302822605347 | 0.114018850896 | -0.258394596169 | -0.0510183511399 | 0.101666913434 | -0.0114391384042 | 0.0136588026909 | 0.1161957013 | -0.00393833740295 | 0.101872993885 | -16.7269682699 | -10.3043014343 | 24.4047590937 | 11 | 7.25123278443 | -3.43143564157 | -0.0914533339244 | 6.69358197255 | 0.949864969688 | 1.17010165626 | 0.270315292729 | -0.573777101836 | -0.226035373762 | 0.613387428283 | -0.52409202534 | -0.387288103347 | 0.0862393635242 | 0.0452670115591 | 0.246639207275 | 0.222386104988 | -0.134128369706 | -0.0424627361836 | 0.304905711838 | 0.116233432411 | 0.278387219267 | -21.7047922747 | -22.3240978624 | 25.5313103692 |
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精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION / Auth asym-ID: A / Label asym-ID: A ID | Refine TLS-ID | Selection details | Auth seq-ID | Label seq-ID |
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1 | 1 | chain 'A' and (resid 29 through 47 )29 - 47 | 1 - 19 | 2 | 2 | chain 'A' and (resid 48 through 64 )48 - 64 | 20 - 36 | 3 | 3 | chain 'A' and (resid 65 through 70 )65 - 70 | 37 - 42 | 4 | 4 | chain 'A' and (resid 71 through 92 )71 - 92 | 43 - 64 | 5 | 5 | chain 'A' and (resid 93 through 112 )93 - 112 | 65 - 84 | 6 | 6 | chain 'A' and (resid 113 through 137 )113 - 137 | 85 - 109 | 7 | 7 | chain 'A' and (resid 138 through 151 )138 - 151 | 110 - 123 | 8 | 8 | chain 'A' and (resid 152 through 168 )152 - 168 | 124 - 140 | 9 | 9 | chain 'A' and (resid 169 through 190 )169 - 190 | 141 - 162 | 10 | 10 | chain 'A' and (resid 191 through 203 )191 - 203 | 163 - 175 | 11 | 11 | chain 'A' and (resid 204 through 212 )204 - 212 | 176 - 184 | | | | | | | | | | | |
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