5MHP
Novel Imidazo[1,2-a]pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity
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 | 2013-07-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 77.230, 79.530, 79.740 |
| Unit cell angles | 90.00, 100.78, 90.00 |
Refinement procedure
| Resolution | 75.870 - 2.430 |
| R-factor | 0.20866 |
| Rwork | 0.207 |
| R-free | 0.24473 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5m7m |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.216 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 79.530 | 2.490 |
| High resolution limit [Å] | 2.430 | 2.430 |
| Rmerge | 0.075 | 0.560 |
| Number of reflections | 35498 | |
| <I/σ(I)> | 10.5 | 1.9 |
| Completeness [%] | 98.8 | 96.9 |
| Redundancy | 3.3 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | PEG 3350 15%, thiocyanate 0.4 M and ammonium iodide 0.1 M |
