ソフトウェア | 名称 | バージョン | 分類 |
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ADSC | Quantumデータ収集 | PHASER | | 位相決定 | PHENIX | (phenix.refine: 1.6_289)精密化 | DENZO | | データ削減 | SCALEPACK | | 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 1JE3 解像度: 1.724→31.575 Å / SU ML: 0.21 / σ(F): 0.02 / 位相誤差: 27.63 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2369 | 1068 | 5.07 % | Random |
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Rwork | 0.1766 | - | - | - |
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all | 0.269 | 22115 | - | - |
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obs | 0.1796 | 21066 | 89.1 % | - |
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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 / Bsol: 43.969 Å2 / ksol: 0.42 e/Å3 |
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原子変位パラメータ | Biso mean: 22.7023 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 5.3677 Å2 | -11.5513 Å2 | -4.537 Å2 |
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2- | - | 2.7884 Å2 | 6.7282 Å2 |
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3- | - | - | -8.1561 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.724→31.575 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1921 | 0 | 0 | 230 | 2151 |
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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_d0.006 | 1957 | X-RAY DIFFRACTION | f_angle_d1.013 | 2648 | X-RAY DIFFRACTION | f_dihedral_angle_d15.717 | 746 | X-RAY DIFFRACTION | f_chiral_restr0.065 | 302 | X-RAY DIFFRACTION | f_plane_restr0.004 | 358 | | | | | |
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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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1.724-1.8025 | 0.3431 | 112 | 0.2351 | 2077 | X-RAY DIFFRACTION | 74 | 1.8025-1.8975 | 0.2984 | 132 | 0.2124 | 2345 | X-RAY DIFFRACTION | 84 | 1.8975-2.0164 | 0.2989 | 122 | 0.1808 | 2478 | X-RAY DIFFRACTION | 88 | 2.0164-2.172 | 0.2187 | 146 | 0.1645 | 2541 | X-RAY DIFFRACTION | 91 | 2.172-2.3905 | 0.2075 | 115 | 0.1589 | 2627 | X-RAY DIFFRACTION | 93 | 2.3905-2.7363 | 0.2114 | 134 | 0.1725 | 2656 | X-RAY DIFFRACTION | 94 | 2.7363-3.4468 | 0.2507 | 151 | 0.1619 | 2628 | X-RAY DIFFRACTION | 94 | 3.4468-31.5802 | 0.2062 | 156 | 0.1653 | 2646 | X-RAY DIFFRACTION | 95 |
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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 | 0.243 | 0.1835 | -0.2009 | 0.1382 | -0.049 | 0.4407 | -0.0371 | 0.2407 | 0.0569 | -0.0218 | 0.1124 | 0.0469 | -0.1354 | -0.0291 | 0.0125 | 0.0774 | 0.0187 | 0.0092 | 0.0885 | -0.0075 | 0.1098 | -9.6053 | -8.8547 | 38.3747 | 2 | 0.0487 | 0.063 | -0.1043 | 0.1957 | -0.2239 | 0.3416 | -0.0113 | 0.0592 | 0.0178 | -0.0613 | -0.0156 | -0.0106 | -0.087 | -0.0033 | -0.0068 | 0.0793 | -0.0191 | 0.0024 | 0.1188 | -0.01 | 0.0965 | -8.566 | -9.1518 | 34.9924 | 3 | 0.1143 | 0.0516 | -0.0998 | 0.1788 | -0.126 | 0.387 | 0.0585 | -0.2122 | -0.1063 | 0.0313 | 0.0626 | -0.0372 | -0.1497 | 0.1831 | 0.0042 | 0.1377 | -0.0355 | 0.005 | 0.1413 | 0.0152 | 0.1203 | -2.3569 | -9.1002 | 47.327 | 4 | 0.2111 | 0.09 | -0.0585 | 0.117 | -0.089 | 0.2926 | 0.1435 | -0.172 | -0.1466 | 0.1462 | -0.1882 | -0.0746 | -0.0598 | 0.5061 | 0.0139 | 0.2076 | -0.119 | -0.0636 | 0.3147 | 0.0995 | 0.2058 | 3.0655 | -6.9877 | 50.331 | 5 | 0.0728 | 0.0692 | -0.0478 | 0.1119 | -0.0874 | 0.1809 | 0.205 | -0.0355 | -0.1386 | 0.0911 | -0.006 | -0.069 | 0.329 | -0.1517 | -0.0231 | 0.1864 | -0.0629 | -0.0316 | 0.1824 | 0.0385 | 0.1361 | -20.0705 | -19.1503 | 48.0088 | 6 | 0.2843 | -0.1804 | 0.0676 | 0.3135 | -0.2724 | 0.5938 | -0.0766 | -0.1593 | -0.0997 | -0.058 | 0.2155 | 0.1273 | -0.0609 | -0.2871 | 0.0758 | 0.0636 | 0.0464 | 0.0277 | 0.127 | 0.0036 | 0.1028 | -18.8227 | -9.295 | 45.8744 | 7 | 0.0752 | -0.0331 | 0.004 | 0.0493 | -0.0157 | 0.184 | -0.0643 | 0.0099 | -0.0113 | 0.0313 | 0.043 | -0.015 | -0.0821 | 0.0152 | 0.0014 | 0.0662 | -0.0043 | 0.0043 | 0.055 | -0.0121 | 0.065 | 0.7296 | 1.7173 | 25.6363 | 8 | 0.2058 | -0.0219 | -0.0617 | 0.1662 | -0.1324 | 0.3841 | -0.0111 | -0.0067 | -0.0336 | 0.0993 | 0.0951 | 0.1014 | 0.1148 | -0.1273 | -0.0006 | 0.1443 | 0.001 | -0.029 | 0.1334 | 0.0233 | 0.1282 | -2.0093 | 0.4604 | 28.9983 | 9 | 0.2092 | -0.0412 | 0.1431 | 0.2362 | -0.0155 | 0.3124 | 0.0122 | 0.0033 | 0.004 | 0.1323 | -0.0019 | 0.0452 | 0.0205 | 0.0115 | 0.0022 | 0.1015 | 0.0001 | 0.0024 | 0.0975 | 0.0101 | 0.0921 | 2.2717 | 2.2496 | 28.4063 | 10 | 0.0402 | -0.0194 | -0.0153 | 0.0518 | -0.0731 | 0.1778 | 0.0503 | -0.0424 | 0.0026 | 0.0404 | 0.1212 | -0.1096 | 0.0142 | 0.1036 | 0.0214 | 0.259 | -0.0072 | 0.0437 | 0.1313 | -0.0294 | 0.1772 | 8.4668 | -8.0393 | 17.9854 | 11 | 0.1006 | -0.0037 | -0.0812 | 0.1212 | -0.1204 | 0.5227 | -0.0129 | 0.0385 | -0.0087 | -0.2095 | 0.0536 | -0.1079 | -0.1572 | 0.1074 | 0 | 0.1338 | -0.0062 | 0.0123 | 0.0989 | -0.0049 | 0.0905 | 4.1619 | 8.3396 | 19.5416 | 12 | 0.0664 | -0.0558 | -0.0521 | 0.0863 | -0.06 | 0.2662 | 0.1535 | 0.1134 | -0.0401 | -0.1668 | -0.0481 | 0.0411 | 0.0243 | -0.0959 | -0.0137 | 0.1369 | 0.0245 | -0.0218 | 0.1062 | 0.0077 | 0.1104 | -6.1872 | 6.8024 | 18.2729 |
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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 1:49)2 | X-RAY DIFFRACTION | 2 | (chain A and resid 50:71)3 | X-RAY DIFFRACTION | 3 | (chain A and resid 72:85)4 | X-RAY DIFFRACTION | 4 | (chain A and resid 86:98)5 | X-RAY DIFFRACTION | 5 | (chain A and resid 99:109)6 | X-RAY DIFFRACTION | 6 | (chain A and resid 110:128)7 | X-RAY DIFFRACTION | 7 | (chain C and resid 1:21)8 | X-RAY DIFFRACTION | 8 | (chain C and resid 22:41)9 | X-RAY DIFFRACTION | 9 | (chain C and resid 42:83)10 | X-RAY DIFFRACTION | 10 | (chain C and resid 84:89)11 | X-RAY DIFFRACTION | 11 | (chain C and resid 90:117)12 | X-RAY DIFFRACTION | 12 | (chain C and resid 118:129) | | | | | | | | | | | |
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