4BBE
Aminoalkylpyrimidine Inhibitor Complexes with JAK2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-3 |
| Synchrotron site | SSRL |
| Beamline | BL11-3 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2006-01-30 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 |
| Unit cell lengths | 68.962, 76.284, 87.742 |
| Unit cell angles | 84.02, 66.87, 63.13 |
Refinement procedure
| Resolution | 41.240 - 1.900 |
| R-factor | 0.3443 |
| Rwork | 0.344 |
| R-free | 0.35855 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN-HOUSE STRUCTURE |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.878 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 80.900 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.120 | 0.700 |
| Number of reflections | 59243 | |
| <I/σ(I)> | 8.7 | 2.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.03 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | pH 7 |
