4BCI
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 | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | H 3 |
| Unit cell lengths | 174.110, 174.110, 99.261 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 37.428 - 3.100 |
| R-factor | 0.18 |
| Rwork | 0.178 |
| R-free | 0.22130 |
| Structure solution method | OTHER |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.125 |
| Phasing software | PHENIX |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.040 | 3.270 |
| High resolution limit [Å] | 2.970 | 3.100 |
| Rmerge | 0.060 | 0.590 |
| Number of reflections | 20202 | |
| <I/σ(I)> | 8.61 | 1.29 |
| Completeness [%] | 99.3 | 99.5 |
| Redundancy | 3.63 | 3.68 |
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. |
