5L3A
Fragment-based discovery of 6-arylindazole JAK inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-09-23 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97949 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 108.140, 69.700, 50.650 |
Unit cell angles | 90.00, 98.28, 90.00 |
Refinement procedure
Resolution | 25.150 - 1.980 |
R-factor | 0.23547 |
Rwork | 0.233 |
R-free | 0.27657 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.009 |
RMSD bond angle | 1.302 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | REFMAC (5.8.0135) |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.150 | 2.030 |
High resolution limit [Å] | 1.980 | 1.980 |
Rmerge | 0.107 | 0.678 |
Number of reflections | 25595 | |
<I/σ(I)> | 8 | 3.2 |
Completeness [%] | 98.4 | 97.2 |
Redundancy | 3.2 | 3.2 |
CC(1/2) | 0.500 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 2.1M Na Malonate pH 6.0/6.5, 0.1M glycine pH 8.2 |