7REE
High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to YM2-059
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-04-19 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.050, 69.095, 49.787 |
Unit cell angles | 90.00, 97.87, 90.00 |
Refinement procedure
Resolution | 39.960 - 1.380 |
R-factor | 0.174 |
Rwork | 0.173 |
R-free | 0.20520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7ll4 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2-3874_3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 58.940 | 58.940 | 1.400 |
High resolution limit [Å] | 1.380 | 7.560 | 1.380 |
Rmerge | 0.253 | 0.042 | 0.245 |
Rmeas | 0.303 | 0.049 | 2.871 |
Rpim | 0.162 | 0.025 | 1.469 |
Total number of observations | 1835 | 12778 | |
Number of reflections | 147236 | 499 | 3821 |
<I/σ(I)> | 7.3 | 19.7 | 1.3 |
Completeness [%] | 98.9 | 97.8 | 99.3 |
Redundancy | 3.8 | 3.7 | 3.3 |
CC(1/2) | 0.603 | 0.994 | 0.182 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 1.8M Sodium Malonate pH 6.5 |