3UNJ
CDK2 in complex with inhibitor YL1-038-31
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 | 2009-03-12 |
| Detector | RIGAKU RAXIS HTC |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.220, 71.960, 72.650 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 18.795 - 1.900 |
| Rwork | 0.199 |
| R-free | 0.26110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pxr |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.351 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((phenix.refine: 1.7_650)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.059 | 0.232 |
| Number of reflections | 22465 | |
| <I/σ(I)> | 18 | 7.5 |
| Completeness [%] | 99.4 | 99.2 |
| Redundancy | 5.7 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 5 mg/mL CDK2 protein, 1.5 mM YL1-038-31, 5 % (v/v) PEG 3350, 50 mM HEPES/NaOH (pH 7.5), 50 mM phosphate (Na/K, pH 7.5), VAPOR DIFFUSION, HANGING DROP, temperature 291K |
