ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.11.1_2575: ???)精密化 | XDS | | データスケーリング | |
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精密化 | 解像度: 1.75→42.3 Å / SU ML: 0.25 / 交差検証法: FREE R-VALUE / σ(F): 0 / 位相誤差: 29.29
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2685 | 1997 | 3.45 % |
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Rwork | 0.2065 | - | - |
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obs | 0.2086 | 57848 | 94.25 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.75→42.3 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4322 | 0 | 50 | 643 | 5015 |
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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_d0.007 | 4466 | X-RAY DIFFRACTION | f_angle_d0.943 | 6046 | X-RAY DIFFRACTION | f_dihedral_angle_d3.33 | 2652 | X-RAY DIFFRACTION | f_chiral_restr0.058 | 654 | X-RAY DIFFRACTION | f_plane_restr0.006 | 776 | | | | | |
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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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1.75-1.7938 | 0.3865 | 131 | 0.2809 | 3677 | X-RAY DIFFRACTION | 88 | 1.7938-1.8422 | 0.2747 | 132 | 0.2567 | 3680 | X-RAY DIFFRACTION | 88 | 1.8422-1.8965 | 0.3509 | 134 | 0.2534 | 3744 | X-RAY DIFFRACTION | 90 | 1.8965-1.9577 | 0.3532 | 137 | 0.253 | 3797 | X-RAY DIFFRACTION | 90 | 1.9577-2.0276 | 0.2943 | 142 | 0.2333 | 3978 | X-RAY DIFFRACTION | 95 | 2.0276-2.1088 | 0.3177 | 142 | 0.2286 | 3974 | X-RAY DIFFRACTION | 96 | 2.1088-2.2048 | 0.3014 | 144 | 0.2138 | 4027 | X-RAY DIFFRACTION | 96 | 2.2048-2.321 | 0.2893 | 140 | 0.2192 | 3938 | X-RAY DIFFRACTION | 94 | 2.321-2.4664 | 0.2683 | 146 | 0.2159 | 4088 | X-RAY DIFFRACTION | 97 | 2.4664-2.6568 | 0.2741 | 146 | 0.2131 | 4103 | X-RAY DIFFRACTION | 97 | 2.6568-2.9242 | 0.2994 | 148 | 0.2091 | 4124 | X-RAY DIFFRACTION | 98 | 2.9242-3.3471 | 0.2313 | 150 | 0.2025 | 4188 | X-RAY DIFFRACTION | 98 | 3.3471-4.2165 | 0.2226 | 150 | 0.1652 | 4192 | X-RAY DIFFRACTION | 97 | 4.2165-42.6627 | 0.2297 | 155 | 0.1838 | 4341 | X-RAY DIFFRACTION | 96 |
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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 | 0.3537 | 0.0313 | 0.2024 | 0.1302 | 0.0105 | 0.4205 | -0.0074 | 0.0755 | 0.0558 | -0.0074 | 0.0089 | 0.0813 | -0.0369 | 0.0173 | -0.0282 | 0.1727 | 0.0168 | -0.0031 | 0.1658 | 0.0274 | 0.2129 | 6.1604 | 29.0344 | 67.6696 | 2 | 1.343 | -0.8403 | 0.0376 | 0.5793 | -0.255 | 0.9234 | 0.0822 | 0.4119 | 0.356 | -0.1828 | -0.0774 | -0.0367 | -0.15 | -0.2906 | 0.0433 | 0.1659 | -0.0072 | 0.0015 | 0.296 | 0.1204 | 0.1675 | 8.5552 | 27.1355 | 50.1513 | 3 | 1.279 | 0.3766 | -0.0567 | 0.8674 | -0.0929 | 0.8996 | 0.1092 | 0.2526 | 0.2923 | -0.0342 | -0.0107 | 0.0842 | -0.3065 | 0.0324 | 0.0135 | 0.2407 | 0.0166 | 0.0286 | 0.192 | 0.0912 | 0.2739 | 10.8884 | 36.8326 | 63.2952 | 4 | 0.4623 | 0.0567 | -0.0952 | 0.3618 | 0.1456 | 0.7277 | 0.0328 | 0.0535 | 0.11 | 0.0158 | 0.0091 | -0.0046 | -0.0639 | -0.0027 | -0.0007 | 0.1322 | 0.0085 | -0.0036 | 0.1395 | 0.041 | 0.1516 | 13.7029 | 20.6624 | 71.6823 | 5 | 0.7809 | 0.0572 | -0.041 | 0.715 | -0.5997 | 1.2234 | -0.013 | 0.1898 | 0.138 | -0.2955 | 0.0294 | -0.0369 | 0.2596 | -0.0128 | -0.0005 | 0.1591 | -0.0119 | 0.0036 | 0.1603 | 0.0427 | 0.127 | 8.8766 | 9.9319 | 55.6759 | 6 | 0.7442 | -0.5023 | 0.1833 | 0.6316 | -0.3034 | 0.9725 | -0.0845 | 0.3075 | 0.1239 | -0.1267 | 0.1493 | 0.1332 | 0.0564 | -0.1431 | -0.0035 | 0.1416 | 0.0084 | -0.0007 | 0.1761 | 0.0587 | 0.1498 | 3.8451 | 15.3035 | 61.2602 | 7 | 0.5276 | -0.1262 | 0.0387 | 0.1433 | 0.0735 | 0.9075 | -0.014 | 0.091 | 0.0812 | -0.0427 | 0.0264 | -0.0197 | -0.1063 | 0.2174 | -0.0006 | 0.1628 | -0.0202 | 0.0009 | 0.2083 | 0.0401 | 0.1698 | 21.9886 | 20.1849 | 65.8844 | 8 | 1.0919 | 1.0242 | -0.92 | 1.2526 | -0.8312 | 0.7773 | -0.0575 | 0.0491 | -0.2198 | -0.0233 | -0.1449 | -0.2855 | 0.0589 | 0.5908 | 0.0288 | 0.1674 | -0.0063 | 0.0076 | 0.2989 | 0.0492 | 0.1829 | 21.9921 | 5.226 | 61.3462 | 9 | 0.6415 | 0.0078 | -0.3649 | 0.4661 | -0.0113 | 2.0448 | -0.035 | -0.0359 | 0.1535 | 0.0528 | -0.0474 | -0.0008 | -0.1316 | 0.0954 | -0.0264 | 0.1539 | -0.0201 | -0.0183 | 0.1731 | -0.0481 | 0.1995 | 15.0222 | 28.0449 | 98.4007 | 10 | 2.4061 | 1.0046 | -0.461 | 0.4478 | -0.1483 | 0.949 | 0.081 | -0.5402 | -0.1899 | 0.1452 | -0.1604 | -0.0344 | 0.0055 | -0.0091 | -0.0442 | 0.1737 | -0.0159 | -0.0148 | 0.261 | -0.0894 | 0.1847 | 12.5543 | 24.5288 | 115.429 | 11 | 1.2259 | -0.667 | -0.1632 | 0.5516 | 0.0309 | 0.8101 | -0.114 | -0.2951 | 0.3221 | 0.05 | 0.1253 | 0.0025 | -0.2789 | 0.0648 | 0.0047 | 0.2557 | 0.0044 | -0.03 | 0.2535 | -0.0828 | 0.3175 | 10.2393 | 35.29 | 102.9187 | 12 | 1.9248 | 0.5403 | 0.27 | 0.9968 | -0.0409 | 1.3326 | -0.002 | -0.1921 | 0.259 | 0.0408 | 0.0266 | -0.0491 | -0.0635 | -0.1018 | 0.0716 | 0.1509 | 0.0057 | 0.015 | 0.1428 | -0.0793 | 0.2316 | 8.8547 | 30.6802 | 96.3958 | 13 | 0.5913 | -0.0375 | 0.1256 | 0.3542 | -0.001 | 0.6568 | 0.0272 | -0.0491 | 0.0727 | 0.0118 | 0.0142 | 0 | 0.0643 | 0.0186 | -0.0031 | 0.1552 | 0.0027 | 0.0016 | 0.1981 | -0.0672 | 0.1463 | 10.157 | 13.1188 | 99.1419 | 14 | 0.7689 | -0.7604 | -0.0842 | 0.7869 | 0.1076 | 0.7222 | 0.0099 | -0.067 | 0.1316 | -0.0602 | 0.0305 | -0.0668 | 0.0674 | -0.2285 | 0.0188 | 0.195 | -0.0268 | -0.0004 | 0.2481 | -0.054 | 0.2076 | -3.6936 | 11.6525 | 102.7791 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 5 through 36 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 37 through 59 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 60 through 103 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 104 through 164 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 165 through 190 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 191 through 214 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 215 through 253 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 254 through 272 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 5 through 37 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 38 through 59 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 60 through 103 )12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 104 through 124 )13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 125 through 233 )14 | X-RAY DIFFRACTION | 14 | chain 'B' and (resid 234 through 272 ) | | | | | | | | | | | | | |
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