4BBF
Aminoalkylpyrimidine Inhibitor Complexes with JAK2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 93 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-05-09 |
| Detector | RIGAKU IMAGE PLATE |
| Spacegroup name | P 1 |
| Unit cell lengths | 68.946, 76.008, 88.179 |
| Unit cell angles | 75.53, 67.00, 63.04 |
Refinement procedure
| Resolution | 80.850 - 2.000 |
| R-factor | 0.23206 |
| Rwork | 0.229 |
| R-free | 0.28929 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN-HOUSE STRUCTURE |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.098 |
| Data reduction software | d*TREK |
| Data scaling software | DTSCALEAVERAGE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.110 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.040 | 0.220 |
| Number of reflections | 93802 | |
| <I/σ(I)> | 10 | 2.8 |
| Completeness [%] | 94.9 | 92 |
| Redundancy | 1.96 | 1.95 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | pH 7 |
