6X8E
Crystal structure of JAK2 with Compound 11
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-04-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 36.719, 153.753, 53.073 |
Unit cell angles | 90.00, 110.21, 90.00 |
Refinement procedure
Resolution | 76.880 - 1.750 |
R-factor | 0.1831 |
Rwork | 0.181 |
R-free | 0.22540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b7a |
RMSD bond length | 0.010 |
RMSD bond angle | 1.040 |
Data reduction software | XDS |
Data scaling software | Aimless (0.2.8) |
Refinement software | BUSTER (2.11.5) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 153.750 | 153.750 | 1.840 |
High resolution limit [Å] | 1.750 | 5.530 | 1.750 |
Rmerge | 0.057 | 0.033 | 0.320 |
Rmeas | 0.069 | 0.040 | 0.440 |
Rpim | 0.039 | 0.022 | 0.301 |
Total number of observations | 121084 | 5872 | 2347 |
Number of reflections | 45549 | 1765 | 1833 |
<I/σ(I)> | 14.2 | 33.5 | 1.8 |
Completeness [%] | 81.9 | 97.7 | 22.7 |
Redundancy | 2.7 | 3.3 | 1.3 |
CC(1/2) | 0.997 | 0.998 | 0.646 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 7.5 | 298 | 0.1 M HEPES pH 7.5, 0.1 M sodium acetate trihydrate, and 30-35% PEG-3350 |