6N7C
Structure of the human JAK1 kinase domain with compound 56
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-05-23 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.92 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 43.030, 90.040, 174.310 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.280 - 1.690 |
R-factor | 0.254 |
Rwork | 0.252 |
R-free | 0.28800 |
RMSD bond length | 0.010 |
RMSD bond angle | 0.960 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 32.510 | 1.730 |
High resolution limit [Å] | 1.690 | 1.690 |
Rmerge | 0.088 | 0.630 |
Number of reflections | 76148 | 5550 |
<I/σ(I)> | 11.9 | 2.7 |
Completeness [%] | 99.1 | 99.1 |
Redundancy | 6.6 | 6.6 |
CC(1/2) | 0.999 | 0.883 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 0.1 M MES pH 5-6 and 25-35% PEG 6000 |