4E6Q
JAK2 kinase (JH1 domain) triple mutant in complex with compound 12
Experimental procedure
| Experimental method | SINGLE |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-10-28 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.502, 103.854, 69.999 |
| Unit cell angles | 90.00, 90.02, 90.00 |
Refinement procedure
| Resolution | 50.502 - 1.948 |
| R-factor | 0.189 |
| Rwork | 0.186 |
| R-free | 0.23410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.920 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_991) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.502 | 50.502 | 2.050 |
| High resolution limit [Å] | 1.948 | 6.160 | 1.948 |
| Rmerge | 0.021 | 0.357 | |
| Total number of observations | 6113 | 21068 | |
| Number of reflections | 52039 | ||
| <I/σ(I)> | 12.6 | 29.8 | 2.1 |
| Completeness [%] | 98.7 | 99.2 | 96.6 |
| Redundancy | 3.5 | 3.6 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | 0.025 M Bicine pH 8.5, 0.25 M NaCl, 20% glycerol, vapor diffusion, hanging drop, temperature 277K |
