ソフトウェア | 名称 | バージョン | 分類 |
---|
PHENIX | (dev_2356: ???)精密化 | Aimless | 0.1.29データスケーリング | PHASER | 2.5.4位相決定 | PDB_EXTRACT | 3.2 | データ抽出 | XDS | | データ削減 | | | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: In-house Selenomethionine Structure 解像度: 1.95→48.417 Å / SU ML: 0.2 / 交差検証法: FREE R-VALUE / σ(F): 0.86 / 位相誤差: 24.32 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2499 | 1325 | 5.04 % |
---|
Rwork | 0.1883 | - | - |
---|
obs | 0.1913 | 26285 | 95.56 % |
---|
|
---|
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 |
---|
精密化ステップ | サイクル: LAST / 解像度: 1.95→48.417 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2576 | 0 | 24 | 70 | 2670 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.012 | 2650 | X-RAY DIFFRACTION | f_angle_d1.098 | 3596 | X-RAY DIFFRACTION | f_dihedral_angle_d13.681 | 1528 | X-RAY DIFFRACTION | f_chiral_restr0.071 | 418 | X-RAY DIFFRACTION | f_plane_restr0.007 | 458 | | | | | |
|
---|
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 (%) |
---|
1.9501-2.0282 | 0.3144 | 121 | 0.2417 | 2630 | X-RAY DIFFRACTION | 92 | 2.0282-2.1205 | 0.2747 | 156 | 0.2292 | 2832 | X-RAY DIFFRACTION | 100 | 2.1205-2.2323 | 0.2318 | 156 | 0.2026 | 2751 | X-RAY DIFFRACTION | 96 | 2.2323-2.3722 | 0.2327 | 145 | 0.199 | 2482 | X-RAY DIFFRACTION | 88 | 2.3722-2.5553 | 0.2984 | 134 | 0.2115 | 2655 | X-RAY DIFFRACTION | 92 | 2.5553-2.8124 | 0.2865 | 154 | 0.2126 | 2787 | X-RAY DIFFRACTION | 97 | 2.8124-3.2193 | 0.2641 | 151 | 0.1977 | 2880 | X-RAY DIFFRACTION | 99 | 3.2193-4.0557 | 0.2464 | 159 | 0.1689 | 2902 | X-RAY DIFFRACTION | 99 | 4.0557-48.4324 | 0.2155 | 149 | 0.1649 | 3041 | X-RAY DIFFRACTION | 98 |
|
---|
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) |
---|
1 | 0.0939 | 0.0547 | -0.0012 | 0.1853 | -0.1435 | 0.116 | -0.0657 | 0.167 | 0.0934 | 0.0852 | 0.0614 | -0.0917 | -0.0783 | -0.0847 | -0.0931 | 0.0798 | 0.0467 | 0.0231 | 0.1692 | 0.0444 | 0.1534 | 55.5359 | 43.8903 | 12.8522 | 2 | 0.0079 | -0.0177 | -0.011 | 0.1681 | 0.1113 | 0.0771 | -0.0089 | 0.2669 | 0.0701 | 0.0375 | 0.0941 | 0.2625 | 0.0888 | -0.0552 | 0.0605 | 0.113 | 0.0113 | 0.0445 | 0.2309 | 0.0514 | 0.2486 | 45.6422 | 34.9159 | 12.7416 | 3 | 0.0235 | 0.1213 | -0.0827 | 0.6827 | -0.2577 | 0.1431 | -0.0845 | 0.1113 | 0.2191 | 0.3046 | 0.0147 | -0.0151 | -0.2271 | 0.0011 | -0.0188 | 0.0351 | 0.0355 | -0.0151 | 0.2235 | 0.0484 | 0.1796 | 57.4015 | 48.3443 | 6.8032 | 4 | 0.136 | -0.0961 | -0.041 | 0.2125 | 0.2302 | 0.3492 | -0.0348 | 0.1099 | 0.1329 | 0.1755 | -0.0648 | 0.05 | -0.0372 | -0.1267 | -0.1675 | 0.5558 | 0.0798 | 0.079 | 0.1217 | 0.0381 | 0.2537 | 45.8823 | 35.9861 | 35.2016 | 5 | 0.0063 | -0.0014 | -0.0012 | 0.0007 | -0.0012 | 0.0018 | -0.0025 | -0.022 | -0.0808 | 0.0151 | 0.0063 | 0.0015 | 0.0357 | -0.0007 | -0 | 0.4325 | 0.0347 | 0.048 | 0.2367 | 0.0648 | 0.345 | 51.8786 | 50.6462 | 29.6939 | 6 | 0.2457 | -0.0474 | 0.103 | 0.0919 | -0.0878 | 0.0975 | 0.0442 | -0.0443 | 0.0983 | 0.2826 | 0.0346 | 0.0761 | 0.1417 | 0.0836 | 0.0062 | 0.5713 | 0.0174 | 0.0037 | 0.1965 | 0.0278 | 0.2052 | 57.2641 | 38.1221 | 38.1341 | 7 | 0.0974 | -0.0892 | 0.048 | 0.144 | -0.0596 | 0.0446 | 0.1052 | -0.1329 | 0.1495 | 0.5657 | 0.0557 | 0.0249 | 0.1839 | 0.0619 | 0.0772 | 0.785 | 0.0325 | 0.0862 | 0.0975 | -0.0362 | 0.2703 | 57.2701 | 45.874 | 40.4993 | 8 | 0.1026 | 0.0452 | 0.0763 | 0.1644 | 0.2073 | 0.4877 | 0.0245 | -0.0124 | 0.1642 | 0.6089 | 0.0994 | 0.1844 | -0.4003 | -0.106 | 0.2562 | 0.8762 | 0.1201 | 0.3509 | 0.0436 | -0.1677 | 0.0764 | 42.8188 | 37.3458 | 39.6278 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
---|
1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid -1 through 50 ) | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 51 through 98 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 99 through 169 )4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid -1 through 25 ) | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 26 through 40 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 41 through 64 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 65 through 113 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 114 through 169 ) | | | | | |
|
---|