ソフトウェア | 名称 | バージョン | 分類 | NB |
---|
PHENIX | 1.8_1069精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | ADSC | Quantumデータ収集 | | XDS | | データ削減 | | XDS | | データスケーリング | | PHASER | | 位相決定 | | | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 3LA5 解像度: 2.13→46.6 Å / Occupancy max: 1 / Occupancy min: 1 / SU ML: 0.31 / σ(F): 1.34 / 位相誤差: 32.97 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2567 | 513 | 4.78 % |
---|
Rwork | 0.199 | - | - |
---|
obs | 0.2017 | 10722 | 99.72 % |
---|
all | - | 10788 | - |
---|
|
---|
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 |
---|
原子変位パラメータ | Biso mean: 63.9851 Å2 |
---|
Refine analyze | Luzzati coordinate error obs: 0.31 Å |
---|
精密化ステップ | サイクル: LAST / 解像度: 2.13→46.6 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 0 | 1502 | 16 | 17 | 1535 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.005 | 1690 | X-RAY DIFFRACTION | f_angle_d0.986 | 2626 | X-RAY DIFFRACTION | f_dihedral_angle_d14.301 | 849 | X-RAY DIFFRACTION | f_chiral_restr0.042 | 355 | X-RAY DIFFRACTION | f_plane_restr0.006 | 72 | | | | | |
|
---|
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 (%) |
---|
2.13-2.3444 | 0.4041 | 129 | 0.3063 | 2487 | X-RAY DIFFRACTION | 100 | 2.3444-2.6836 | 0.3863 | 128 | 0.2982 | 2501 | X-RAY DIFFRACTION | 100 | 2.6836-3.3809 | 0.2919 | 129 | 0.2297 | 2529 | X-RAY DIFFRACTION | 100 | 3.3809-46.6231 | 0.212 | 127 | 0.1651 | 2692 | X-RAY DIFFRACTION | 99 |
|
---|
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 | 0.4992 | -1.0142 | 0.4551 | 2.1474 | -1.0349 | 0.4347 | 0.9323 | 0.3378 | -1.8082 | 0.2536 | -0.8803 | -1.3741 | -0.2482 | -0.3313 | -0.1185 | 0.2248 | 0.1909 | 0.0002 | 0.4613 | -0.1025 | 1.4866 | 10.5996 | 6.2996 | 4.2192 | 2 | 1.8647 | -1.4358 | 1.403 | 5.2275 | -0.8467 | 1.5943 | 0.3337 | 0.203 | 0.0509 | -0.4239 | -0.0879 | 0.5065 | -0.0113 | 0.0015 | -0.0833 | 0.3659 | 0.0426 | 0.0028 | 0.4249 | -0.005 | 0.4539 | -10.1432 | 30.0316 | -4.9918 | 3 | 1.9677 | -0.4044 | 1.3732 | 2.4334 | 0.8455 | 1.5562 | -0.0558 | -0.3828 | 0.0732 | 1.6146 | 0.6221 | -1.79 | -0.4452 | 0.5864 | -0.6546 | 0.7739 | 0.0721 | -0.1878 | 0.7477 | -0.151 | 0.6328 | 11.2157 | 21.4286 | 9.8235 | 4 | 2.9439 | -0.3818 | 1.4575 | 6.7722 | 0.2949 | 3.268 | -0.058 | 0.5249 | 0.0241 | -0.6571 | 0.0619 | 1.7154 | -0.3875 | 0.1595 | -0.081 | 0.5259 | 0.0056 | -0.1779 | 0.3766 | -0.0739 | 0.3999 | -9.3453 | 17.3554 | -6.8239 | 5 | 3.3889 | -1.4258 | -0.1098 | 1.652 | 1.4558 | 2.08 | 0.3308 | 0.1962 | -1.2908 | -0.766 | -0.5838 | 2.965 | -0.2008 | -0.874 | -0.0887 | 0.4074 | 0.0709 | -0.2873 | 0.4203 | 0.0497 | 1.1362 | -20.4499 | 22.7089 | -3.6732 | 6 | 1.3208 | -1.1754 | 0.7831 | 7.4591 | 1.1538 | 3.4127 | -0.1713 | 0.1758 | -1.4273 | 0.147 | 0.4641 | -1.0127 | 0.439 | -0.3498 | -0.1936 | 0.2705 | 0.0176 | 0.0438 | 0.5768 | -0.1314 | 0.9314 | 13.2479 | 6.1074 | 4.2547 |
|
---|
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 13 through 23 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 24 through 46 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 47 through 51 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 52 through 61 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 62 through 72 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 73 through 83 ) | | | | | |
|
---|