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 |
