ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (PHENIX.REFINE)精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | PHASER | | 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: 2→24.529 Å / SU ML: 0.31 / σ(F): 1.43 / 位相誤差: 22.9 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2239 | 417 | 4.8 % |
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Rwork | 0.1837 | - | - |
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obs | 0.1858 | 8728 | 98.47 % |
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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: 40.914 Å2 / ksol: 0.339 e/Å3 |
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原子変位パラメータ | Biso mean: 26.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.9265 Å2 | -0 Å2 | -1.3127 Å2 |
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2- | - | 0.7177 Å2 | -0 Å2 |
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3- | - | - | -3.6442 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→24.529 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1018 | 0 | 0 | 110 | 1128 |
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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 | 1047 | X-RAY DIFFRACTION | f_angle_d0.892 | 1430 | X-RAY DIFFRACTION | f_dihedral_angle_d14.72 | 371 | X-RAY DIFFRACTION | f_chiral_restr0.058 | 158 | X-RAY DIFFRACTION | f_plane_restr0.004 | 187 | | | | | |
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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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2.0002-2.2895 | 0.2613 | 117 | 0.1936 | 2726 | X-RAY DIFFRACTION | 97 | 2.2895-2.8838 | 0.2524 | 167 | 0.1754 | 2732 | X-RAY DIFFRACTION | 99 | 2.8838-24.5312 | 0.1897 | 133 | 0.1794 | 2853 | X-RAY DIFFRACTION | 100 |
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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 | 1.9198 | 1.3797 | 0.9447 | 6.0637 | 1.8378 | 0.8072 | 0.3854 | -0.4898 | -0.2919 | -0.3896 | -0.2965 | -0.019 | 0.1705 | -0.5071 | -0.0631 | 0.1884 | -0.0528 | -0.1098 | 0.2132 | 0.0517 | 0.1478 | 5.3069 | -10.1951 | 4.8075 | 2 | 0.7683 | -0.0789 | 0.6753 | 0.833 | -0.0052 | 0.2112 | 0.1506 | 0.1203 | 0.0826 | -0.1485 | -0.1753 | 0.0304 | -0.0051 | 0.0919 | 0.0552 | 0.0707 | 0.0443 | 0.0084 | 0.1259 | 0.0152 | 0.0789 | 6.8074 | 8.9945 | -2.8734 | 3 | 0.5238 | -0.4917 | 0.8076 | 1.1017 | 0.0732 | 0.8593 | 0.188 | 0.1966 | -0.0366 | -0.1208 | -0.1247 | -0.1634 | 0.0815 | 0.175 | -0.0409 | 0.0913 | 0.043 | 0.0285 | 0.1255 | 0.003 | 0.1358 | 15.6454 | 7.139 | 2.2026 | 4 | 1.6287 | -1.42 | -2.4689 | 1.5203 | 1.2666 | 6.7288 | 0.2576 | 0.0866 | 0.2428 | 0.0651 | 0.2405 | -0.7596 | -1.2337 | -0.226 | -0.2937 | 0.1268 | -0.0007 | -0.0396 | 0.1117 | -0.073 | 0.2513 | 20.8574 | 10.1301 | 16.2226 | 5 | 2.3501 | 0.9865 | -1.416 | 4.9908 | -0.6543 | 0.8497 | 0.6702 | -1.3303 | -0.1777 | 0.5934 | -0.4363 | -0.2979 | 0.6619 | -0.0804 | -0.0571 | 0.3644 | -0.1413 | -0.1983 | 0.6496 | 0.0466 | 0.2091 | 20.6885 | 2.6866 | 25.9139 | 6 | 1.9955 | 1.6908 | -0.3869 | 1.9842 | -0.6252 | 0.3896 | -0.1702 | -0.1623 | -0.5752 | -0.2037 | 0.0153 | -0.5685 | 0.1272 | -0.005 | 0.1249 | 0.1185 | 0.0407 | 0.0278 | 0.096 | 0.0028 | 0.2283 | 17.2839 | -4.3245 | 13.1932 | 7 | 0.2049 | -0.3332 | 0.3617 | 1.0634 | 0.0458 | 0.0503 | 0.0127 | -0.1155 | 0.1146 | 0.2325 | 0.0021 | -0.2322 | -0.0428 | 0.051 | -0.0259 | 0.0931 | 0.0155 | -0.003 | 0.0946 | -0.0311 | 0.091 | 10.5253 | 6.8786 | 11.5047 | 8 | 4.8944 | -3.7152 | 3.3885 | 3.1321 | -3.0937 | 3.2055 | -0.6001 | -0.0728 | 1.3497 | 0.3906 | 0.2905 | -0.9545 | -0.491 | 0.0645 | 0.2719 | 0.1593 | -0.0411 | -0.0031 | 0.1118 | -0.0191 | 0.3529 | 11.2231 | 23.7855 | 6.1152 |
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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 1:14)2 | X-RAY DIFFRACTION | 2 | (CHAIN A AND RESID 15:44)3 | X-RAY DIFFRACTION | 3 | (CHAIN A AND RESID 45:72)4 | X-RAY DIFFRACTION | 4 | (CHAIN A AND RESID 73:80)5 | X-RAY DIFFRACTION | 5 | (CHAIN A AND RESID 81:88)6 | X-RAY DIFFRACTION | 6 | (CHAIN A AND RESID 89:109)7 | X-RAY DIFFRACTION | 7 | (CHAIN A AND RESID 110:127)8 | X-RAY DIFFRACTION | 8 | (CHAIN A AND RESID 128:133) | | | | | | | |
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