6HWO
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1335
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-02-16 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 21 21 21 |
| 格子定数 [Å] | 98.465, 110.848, 160.461 |
| 格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
| 残基 | 80.190 - 1.990 |
| R因子 | 0.20108 |
| Rwork | 0.198 |
| R-free | 0.25539 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sl3 |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.019 |
| 結合角の平均二乗偏差(RMSD) [度] | 1.935 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Refinement software | REFMAC (5.8.0189) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 80.190 | 2.040 |
| 分解能 [Å] (高) | 1.990 | 1.990 |
| Rmerge_l_obs | 0.066 | 0.790 |
| Rmeas | 0.071 | 0.859 |
| Rpim | 0.028 | 0.333 |
| 独立反射数 | 120894 | 8845 |
| <I/σ(I)> | 14.1 | 2 |
| 完全性 [%] | 100.0 | 100 |
| 冗長性 | 6.5 | 6.6 |
| CC(1/2) | 0.999 | 0.589 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 24% PEG 3350, 30% Ethylene Glycol, 0.1 M HEPES pH 7.5 |
