6INL
Crystal structure of CDK2 IN complex with Inhibitor CVT-313
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-11 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.645, 71.994, 72.075 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.940 - 1.750 |
| R-factor | 0.19847 |
| Rwork | 0.196 |
| R-free | 0.24969 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3qxp |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.199 |
| Data reduction software | XDS |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.030 | 1.770 |
| High resolution limit [Å] | 1.740 | 1.740 |
| Number of reflections | 29380 | 1532 |
| <I/σ(I)> | 15.4 | |
| Completeness [%] | 99.8 | 96.4 |
| Redundancy | 6.7 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 0.1M Tris pH 8.0, 0.1M NaCl, 20% PEG monomethyl ether 550 |
