6RSE
Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-02-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.890, 88.960, 173.810 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.040 - 1.800 |
R-factor | 0.2651 |
Rwork | 0.263 |
R-free | 0.30350 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.999 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.040 | 1.830 |
High resolution limit [Å] | 1.800 | 1.800 |
Number of reflections | 62372 | 3059 |
<I/σ(I)> | 27.3 | |
Completeness [%] | 99.4 | |
Redundancy | 6.5 | |
CC(1/2) | 0.573 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5.6 | 277 | 0.1M MES. 25-35% PEG6000 |