ソフトウェア | 名称 | バージョン | 分類 |
---|
PHENIX | (1.11.1_2575: ???)精密化 | XDS | | データ抽出 | Aimless | | データスケーリング | SHELXCD | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.85→47.361 Å / SU ML: 0.2 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 18.84 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.1977 | 1846 | 2.4 % |
---|
Rwork | 0.1583 | - | - |
---|
obs | 0.1592 | 77019 | 99.98 % |
---|
|
---|
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: 1.85→47.361 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 6087 | 0 | 78 | 724 | 6889 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.017 | 6391 | X-RAY DIFFRACTION | f_angle_d1.363 | 8706 | X-RAY DIFFRACTION | f_dihedral_angle_d5.294 | 5153 | X-RAY DIFFRACTION | f_chiral_restr0.101 | 904 | X-RAY DIFFRACTION | f_plane_restr0.01 | 1121 | | | | | |
|
---|
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 (%) |
---|
1.85-1.9 | 0.3174 | 137 | 0.248 | 5660 | X-RAY DIFFRACTION | 100 | 1.9-1.9559 | 0.2477 | 140 | 0.2021 | 5718 | X-RAY DIFFRACTION | 100 | 1.9559-2.0191 | 0.2582 | 142 | 0.1921 | 5724 | X-RAY DIFFRACTION | 100 | 2.0191-2.0912 | 0.2444 | 140 | 0.176 | 5693 | X-RAY DIFFRACTION | 100 | 2.0912-2.175 | 0.1969 | 140 | 0.1594 | 5717 | X-RAY DIFFRACTION | 100 | 2.175-2.274 | 0.1868 | 140 | 0.1512 | 5702 | X-RAY DIFFRACTION | 100 | 2.274-2.3938 | 0.1858 | 141 | 0.1505 | 5762 | X-RAY DIFFRACTION | 100 | 2.3938-2.5438 | 0.2126 | 142 | 0.162 | 5761 | X-RAY DIFFRACTION | 100 | 2.5438-2.7402 | 0.219 | 143 | 0.1574 | 5779 | X-RAY DIFFRACTION | 100 | 2.7402-3.0159 | 0.224 | 142 | 0.1665 | 5774 | X-RAY DIFFRACTION | 100 | 3.0159-3.4522 | 0.1884 | 143 | 0.1529 | 5832 | X-RAY DIFFRACTION | 100 | 3.4522-4.349 | 0.1642 | 145 | 0.1316 | 5899 | X-RAY DIFFRACTION | 100 | 4.349-47.3767 | 0.1718 | 151 | 0.1555 | 6152 | X-RAY DIFFRACTION | 100 |
|
---|
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 | 1.9075 | -0.4233 | -0.343 | 3.3647 | 0.2111 | 3.7866 | 0.0612 | 0.099 | 0.2683 | -0.1678 | 0.0607 | 0.0915 | -0.2188 | -0.1528 | -0.0105 | 0.1222 | 0.0117 | 0.0407 | 0.1697 | 0.0365 | 0.278 | 38.8348 | 75.5922 | 5.5046 | 2 | 0.4251 | -0.2336 | -0.0859 | 4.3653 | 1.9126 | 1.989 | -0.0557 | 0.0218 | 0.1076 | 0.246 | 0.0728 | -0.1064 | 0.1474 | -0.1095 | -0.001 | 0.1468 | 0.0099 | -0.009 | 0.1855 | 0.0128 | 0.2279 | 32.7862 | 70.8546 | 17.6648 | 3 | 1.2828 | -0.1405 | 0.3469 | 3.3268 | -1.3752 | 1.9008 | -0.0226 | 0.0945 | 0.0399 | -0.1166 | 0.078 | -0.152 | 0.0131 | -0.0177 | -0.0553 | 0.1712 | 0.0126 | 0.05 | 0.1529 | -0.0088 | 0.1846 | 23.485 | 100.327 | 14.254 | 4 | 2.6938 | -1.4807 | 0.2535 | 2.6215 | -0.0873 | 1.0808 | 0.0069 | -0.2138 | 0.0015 | 0.2435 | 0.0988 | 0.1266 | -0.0652 | -0.0906 | -0.0933 | 0.1876 | -0.0065 | 0.0555 | 0.145 | 0.0404 | 0.1469 | 19.9104 | 87.9615 | 27.0538 | 5 | 1.2883 | -0.4273 | 0.2994 | 3.5471 | -0.0818 | 3.792 | 0.1334 | 0.1064 | 0.0132 | -0.3964 | -0.0507 | 0.1368 | 0.162 | 0.0134 | -0.0729 | 0.1749 | 0.0495 | -0.0551 | 0.2431 | -0.0087 | 0.2096 | 6.1676 | 58.2369 | 3.4388 | 6 | 0.6132 | -0.1946 | -0.0004 | 1.1748 | 0.5329 | 0.7768 | -0.0154 | 0.0028 | 0.0291 | -0.0002 | -0.0024 | 0.0767 | -0.0132 | -0.0024 | 0.0188 | 0.1396 | -0.0152 | -0.0032 | 0.1504 | 0.005 | 0.1017 | 21.4892 | 36.1546 | 6.9156 |
|
---|
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 2 through 96 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 97 through 164 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 165 through 290 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 291 through 379 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 3 through 113 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 114 through 378 ) | | | | | |
|
---|