2WPA
Optimisation of 6,6-Dimethyl Pyrrolo 3,4-c pyrazoles: Identification of PHA-793887, a Potent CDK Inhibitor Suitable for Intravenous Dosing
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | P 62 2 2 |
| 格子定数 [Å] | 186.533, 186.533, 215.133 |
| 格子定数 [度] | 90.00, 90.00, 120.00 |
精密化法
| 残基 | 29.870 - 2.510 |
| R因子 | 0.223 |
| Rwork | 0.221 |
| R-free | 0.26100 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.008 |
| 結合角の平均二乗偏差(RMSD) [度] | 1.000 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | CNX |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 30.000 | 2.590 |
| 分解能 [Å] (高) | 2.500 | 2.500 |
| Rmerge_l_obs | 0.100 | 0.530 |
| 独立反射数 | 75187 | |
| <I/σ(I)> | 11 | 2.1 |
| 完全性 [%] | 99.3 | 98.9 |
| 冗長性 | 3.6 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | 20% AMMONIUM SULPHATE,1M KCL, 40MM HEPES PH 7 |
