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. |