4BCG
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 I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | H 3 |
| Unit cell lengths | 172.800, 172.800, 98.880 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 82.634 - 3.085 |
| R-factor | 0.163 |
| Rwork | 0.161 |
| R-free | 0.19720 |
| Structure solution method | OTHER |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.433 |
| Phasing software | PHENIX |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 86.400 | 3.250 |
| High resolution limit [Å] | 3.080 | 3.080 |
| Rmerge | 0.060 | 0.510 |
| Number of reflections | 20079 | |
| <I/σ(I)> | 6.87 | 1.51 |
| Completeness [%] | 99.0 | 99.6 |
| Redundancy | 3.5 | 3.4 |
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. |
