6AAJ
Crystal structure of JAK2 in complex with peficitinib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2014-03-24 |
| Detector | RIGAKU RAXIS VII |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 43.148, 126.657, 132.908 |
| Unit cell angles | 90.00, 96.49, 90.00 |
Refinement procedure
| Resolution | 19.240 - 2.370 |
| R-factor | 0.21074 |
| Rwork | 0.208 |
| R-free | 0.26163 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.364 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.700 | 2.460 |
| High resolution limit [Å] | 2.370 | 2.370 |
| Rmerge | 0.043 | 0.494 |
| Number of reflections | 28679 | |
| <I/σ(I)> | 16.4 | 2.2 |
| Completeness [%] | 99.6 | 99.8 |
| Redundancy | 3.8 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 50mM sodium citrate(pH6.5), 100mM ammonium phosphate, 20% PEG4000 |
