3SW4
Crystal Structure of the CDK2 in complex with thiazolylpyrimidine inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-10-17 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.477, 72.144, 72.342 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.900 - 1.700 |
| R-factor | 0.1851 |
| Rwork | 0.184 |
| R-free | 0.20830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.970 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT (BUSTER 2.11.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.630 |
| High resolution limit [Å] | 1.600 | 4.340 | 1.600 |
| Rmerge | 0.048 | 0.031 | 0.391 |
| Number of reflections | 37564 | ||
| <I/σ(I)> | 14.1 | ||
| Completeness [%] | 99.7 | 97.8 | 96.6 |
| Redundancy | 7 | 6.6 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 293.15 | 15-20% PEG3350, 0.2M Ammonium Acetate, 0.1M HEPES pH 7.8, vapor diffusion, sitting drop, temperature 293.15K |
