ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.9_1692精密化 | iMOSFLM | | データ削減 | SCALA | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 解像度: 1.9→47.07 Å / SU ML: 0.17 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 20.76
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2062 | 1999 | 7.92 % |
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Rwork | 0.1755 | - | - |
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obs | 0.178 | 25236 | 99.9 % |
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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: 1.9→47.07 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1585 | 0 | 2 | 132 | 1719 |
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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_d0.011 | 1613 | X-RAY DIFFRACTION | f_angle_d1.277 | 2179 | X-RAY DIFFRACTION | f_dihedral_angle_d13.461 | 592 | X-RAY DIFFRACTION | f_chiral_restr0.052 | 255 | X-RAY DIFFRACTION | f_plane_restr0.008 | 278 | | | | | |
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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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1.9-1.9475 | 0.2809 | 142 | 0.2793 | 1644 | X-RAY DIFFRACTION | 100 | 1.9475-2.0002 | 0.2636 | 139 | 0.2304 | 1619 | X-RAY DIFFRACTION | 100 | 2.0002-2.0591 | 0.2595 | 141 | 0.2114 | 1637 | X-RAY DIFFRACTION | 100 | 2.0591-2.1255 | 0.2006 | 141 | 0.1923 | 1637 | X-RAY DIFFRACTION | 100 | 2.1255-2.2015 | 0.2159 | 140 | 0.1849 | 1626 | X-RAY DIFFRACTION | 100 | 2.2015-2.2896 | 0.2413 | 141 | 0.1927 | 1653 | X-RAY DIFFRACTION | 100 | 2.2896-2.3938 | 0.2247 | 140 | 0.1752 | 1627 | X-RAY DIFFRACTION | 100 | 2.3938-2.52 | 0.2209 | 143 | 0.1812 | 1660 | X-RAY DIFFRACTION | 100 | 2.52-2.6779 | 0.2241 | 141 | 0.1906 | 1650 | X-RAY DIFFRACTION | 100 | 2.6779-2.8846 | 0.2182 | 143 | 0.1991 | 1646 | X-RAY DIFFRACTION | 100 | 2.8846-3.1749 | 0.2263 | 143 | 0.1909 | 1679 | X-RAY DIFFRACTION | 100 | 3.1749-3.6341 | 0.1901 | 146 | 0.1617 | 1684 | X-RAY DIFFRACTION | 100 | 3.6341-4.578 | 0.1624 | 145 | 0.1381 | 1693 | X-RAY DIFFRACTION | 100 | 4.578-47.0845 | 0.1992 | 154 | 0.1698 | 1782 | X-RAY DIFFRACTION | 99 |
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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 | 4.3144 | -1.5225 | -0.4448 | 1.6361 | 2.0449 | 3.2963 | -0.226 | -0.4601 | -0.9731 | 1.2341 | 0.2197 | 0.1997 | 0.6802 | 0.2902 | -0.02 | 0.5564 | 0.033 | 0.0475 | 0.3316 | 0.0709 | 0.2894 | -7.698 | -32.5078 | 25.4393 | 2 | 1.5751 | 0.724 | -0.3574 | 4.5556 | 0.9608 | 1.7691 | 0.027 | 0.0739 | 0.0036 | 0.2843 | 0.0373 | 0.1496 | -0.0087 | -0.0998 | 0.0024 | 0.2309 | 0.0079 | -0.0372 | 0.2 | -0.0075 | 0.1918 | -5.3828 | -21.3902 | 18.5965 | 3 | 4.7175 | -0.6741 | 0.3105 | 4.7869 | -0.735 | 4.199 | 0.0164 | 0.767 | 0.3015 | -0.4369 | -0.337 | -0.9142 | -0.0568 | 0.6513 | 0.2018 | 0.3439 | 0.0611 | 0.0758 | 0.324 | 0.0731 | 0.4097 | 6.8769 | -30.2309 | 8.0956 | 4 | 3.1674 | -0.5491 | -0.8322 | 5.0083 | 0.5284 | 4.0094 | 0.1106 | 0.1698 | 0.1866 | 0.0863 | -0.2164 | 0.2316 | -0.2183 | -0.1715 | 0.1097 | 0.1871 | 0.0424 | -0.0001 | 0.2695 | -0.0003 | 0.1939 | -9.0263 | -20.0083 | 15.4174 | 5 | 4.2161 | -0.6086 | -2.9194 | 3.2568 | 0.6909 | 4.4319 | 0.0523 | 0.2845 | 0.8988 | -0.0885 | 0.0875 | 0.158 | -0.3289 | -0.2654 | -0.2133 | 0.2412 | 0.0354 | 0.0163 | 0.2688 | 0.0631 | 0.4407 | -5.6138 | -7.7342 | 5.789 | 6 | 3.0109 | 0.347 | 0.1682 | 2.947 | -0.1959 | 2.8763 | 0.1911 | 0.1491 | 0.3153 | 0.1385 | -0.0105 | 0.4178 | -0.1544 | -0.6212 | -0.1919 | 0.2557 | 0.0517 | 0.0462 | 0.3621 | 0.0432 | 0.2786 | -15.002 | -15.3901 | 15.4879 | 7 | 5.6804 | 1.3338 | -0.3779 | 3.7452 | -0.7751 | 4.848 | -0.0501 | -0.1985 | -0.2488 | -0.0698 | 0.134 | 0.3051 | 0.401 | -0.475 | -0.1835 | 0.2502 | -0.0143 | -0.0193 | 0.4471 | 0.1316 | 0.4208 | -16.1285 | -20.3161 | 7.7105 | 8 | 2.838 | 0.4058 | 2.436 | 1.5308 | -0.9257 | 7.1004 | 0.105 | -0.2031 | 0.0619 | 0.4733 | -0.0427 | -0.1713 | 0.2449 | 0.5847 | -0.0927 | 0.3102 | 0.0273 | 0.0116 | 0.2748 | 0.0737 | 0.3296 | -0.558 | -16.6633 | 8.9294 | 9 | 3.4532 | 0.0859 | 0.3906 | 2.1023 | 2.181 | 4.1468 | -0.0839 | -0.2509 | 0.0101 | 0.1171 | -0.0131 | -0.6483 | 0.3046 | 0.4192 | 0.154 | 0.3351 | 0.0188 | -0.0221 | 0.2467 | 0.0356 | 0.3055 | 4.3843 | -30.9925 | 16.0723 |
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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 -1 through 13 ) | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 14 through 52 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 53 through 84 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 85 through 100 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 101 through 137 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 138 through 152 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 153 through 178 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 179 through 196 )9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 197 through 213 ) | | | | | | | |
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