4P7E
Triazolopyridine compounds as selective JAK1 inhibitors: from hit identification to GLPG0634
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-07-17 |
Detector | MARRESEARCH |
Wavelength(s) | 0.976 |
Spacegroup name | P 41 |
Unit cell lengths | 111.390, 111.390, 71.080 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 111.390 - 2.400 |
R-factor | 0.20773 |
Rwork | 0.205 |
R-free | 0.26680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b7a |
RMSD bond length | 0.010 |
RMSD bond angle | 1.327 |
Data reduction software | iMOSFLM (7.0.6) |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER (2.1.4) |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 3.000 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.379 | |
Number of reflections | 34206 | |
<I/σ(I)> | 5.4 | 1.6 |
Completeness [%] | 99.5 | |
Redundancy | 7.1 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | 20% PEG 6000, 100 mM MES pH6, 0.2M LiCl |