ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (phenix.refine: 1.9_1692)精密化 | PHASER | | 位相決定 | Aimless | | データスケーリング | XDS | | データ削減 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 4WJT 解像度: 1.76→30.798 Å / SU ML: 0.16 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 18.94 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2015 | 927 | 5.11 % |
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Rwork | 0.1622 | - | - |
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obs | 0.1642 | 18131 | 99.68 % |
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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 / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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精密化ステップ | サイクル: LAST / 解像度: 1.76→30.798 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1089 | 0 | 16 | 128 | 1233 |
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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_d0.016 | 1161 | X-RAY DIFFRACTION | f_angle_d1.495 | 1574 | X-RAY DIFFRACTION | f_dihedral_angle_d12.586 | 434 | X-RAY DIFFRACTION | f_chiral_restr0.068 | 172 | X-RAY DIFFRACTION | f_plane_restr0.009 | 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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1.7601-1.8529 | 0.2475 | 126 | 0.2008 | 2403 | X-RAY DIFFRACTION | 100 | 1.8529-1.9689 | 0.2351 | 134 | 0.1894 | 2414 | X-RAY DIFFRACTION | 100 | 1.9689-2.1209 | 0.2202 | 120 | 0.1623 | 2442 | X-RAY DIFFRACTION | 100 | 2.1209-2.3343 | 0.1741 | 139 | 0.149 | 2424 | X-RAY DIFFRACTION | 99 | 2.3343-2.6719 | 0.2144 | 126 | 0.1557 | 2469 | X-RAY DIFFRACTION | 100 | 2.6719-3.3656 | 0.1899 | 152 | 0.1686 | 2469 | X-RAY DIFFRACTION | 100 | 3.3656-30.8027 | 0.1973 | 130 | 0.1546 | 2583 | 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 | 2.904 | -0.047 | -0.1356 | 0.7235 | -0.7122 | 1.3238 | 0.0586 | 0.1107 | 0.469 | 0.1215 | -0.0516 | 0.0239 | -0.0877 | 0.0601 | 0.0317 | 0.1611 | -0.007 | 0.0158 | 0.1758 | 0.0193 | 0.1968 | 8.6462 | 26.2766 | 2.6285 | 2 | 0.5929 | 0.2642 | 0.5839 | 2.7514 | 0.9902 | 0.8141 | 0.0722 | -0.1174 | -0.1235 | 0.1995 | -0.0405 | 0.0177 | 0.3382 | 0.0683 | -0.075 | 0.2494 | -0.0031 | 0.0217 | 0.1514 | 0.0032 | 0.1526 | 9.5249 | 6.2948 | 5.6423 | 3 | 1.09 | -0.562 | 0.0603 | 1.2013 | -0.3561 | 1.0438 | 0.019 | 0.0899 | -0.0044 | -0.1804 | 0.0079 | 0.1054 | 0.0784 | -0.0915 | 0.0089 | 0.1348 | -0.0109 | -0.0001 | 0.138 | 0.0082 | 0.1265 | 7.0367 | 19.3228 | -1.2621 | 4 | 1.1047 | -0.0846 | -1.788 | 2.2206 | 0.6505 | 3.0127 | 0.0722 | -0.2064 | 0.0874 | 0.0225 | -0.019 | -0.0376 | 0.091 | 0.1887 | -0.0483 | 0.1501 | -0.0123 | 0.0012 | 0.2134 | 0.0047 | 0.1502 | 3.9118 | 18.7285 | 12.4314 | 5 | 0.5494 | 1.0319 | -0.2078 | 1.9407 | -0.3179 | 2.7156 | -0.1432 | -0.0682 | 0.3006 | -0.0303 | 0.1978 | -0.1496 | -0.0013 | 0.2605 | -0.0522 | 0.1419 | -0.0198 | 0.0123 | 0.1512 | -0.0435 | 0.1747 | -4.8494 | 28.7512 | 28.7186 | 6 | 1.3024 | 0.3017 | -0.1986 | 2.542 | 1.2213 | 1.9063 | -0.0944 | -0.4111 | -0.0878 | 0.4174 | 0.1827 | 0.3966 | 0.2472 | -0.001 | 0.0034 | 0.25 | 0.0032 | 0.0639 | 0.2335 | 0.0217 | 0.1757 | -15.2113 | 14.9162 | 38.5794 | 7 | 1.4835 | -1.3141 | 0.6182 | 6.7847 | -2.5675 | 0.984 | -0.0096 | -0.1153 | -0.2191 | 0.0644 | -0.0239 | 0.769 | 0.231 | -0.2688 | 0.0449 | 0.1582 | -0.0249 | 0.0505 | 0.1876 | -0.0251 | 0.2547 | -21.2812 | 11.6669 | 29.0655 | 8 | 2.7923 | -0.7686 | -0.5108 | 3.494 | 0.4185 | 3.904 | -0.0272 | 0.6448 | 0.1155 | -0.484 | -0.2517 | 0.0879 | -0.0998 | -0.0451 | 0.1972 | 0.2377 | 0.0163 | -0.0568 | 0.3182 | -0.0206 | 0.2429 | -22.2909 | 21.1266 | 20.043 |
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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 73 through 102 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 103 through 122 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 123 through 159 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 160 through 175 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 176 through 185 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 186 through 193 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 194 through 201 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 202 through 214 ) | | | | | | | |
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