3PXY
CDK2 in complex with inhibitor JWS648
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 93 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-02-15 |
| Detector | RIGAKU |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.820, 71.740, 72.070 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 18.670 - 1.800 |
| R-factor | 0.211 |
| Rwork | 0.211 |
| R-free | 0.24200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1pw2 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.400 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | CNS (1.2) |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.047 | 0.237 |
| Number of reflections | 25605 | |
| <I/σ(I)> | 21 | 6.27 |
| Completeness [%] | 98.3 | 97.2 |
| Redundancy | 5 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 5 mg/mL CDK2, 1.5 mM JWS648, 15% (v/v) PEG3350, 50 mM HEPES/NaOH, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
