4BCJ
Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | H 3 |
| Unit cell lengths | 174.590, 174.590, 99.420 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.668 - 3.162 |
| R-factor | 0.162 |
| Rwork | 0.159 |
| R-free | 0.20730 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.379 |
| Phasing software | PHENIX |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.400 | 3.330 |
| High resolution limit [Å] | 3.160 | 3.160 |
| Rmerge | 0.100 | 0.550 |
| Number of reflections | 19246 | |
| <I/σ(I)> | 3.45 | 1.41 |
| Completeness [%] | 99.6 | 99 |
| Redundancy | 3.61 | 3.53 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.2 | 277 | CRYSTALS WERE GROWN AT 4C USING 10-16% PEG 1000, 100MM NAK-PHOSPHATE PH 6.2, 500MM NACL, 4MM TCEP AS THE PRECIPITANT SOLUTION. THEY WERE SUBSEQUENTLY SOAKED IN THE PRESENCE OF COMPOUND. |
