3KRR
Crystal Structure of JAK2 complexed with a potent quinoxaline ATP site inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-02-22 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97812 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 93.312, 103.009, 68.739 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.800 |
| R-factor | 0.16893 |
| Rwork | 0.167 |
| R-free | 0.20587 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.171 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | CCP4 |
| Refinement software | REFMAC (5.5.0063) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.000 | 1.880 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.078 | 0.483 |
| Number of reflections | 31069 | |
| <I/σ(I)> | 16.15 | 4.02 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.2 | 6.57 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 1.2M NA CITRATE, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
