5WHR
Discovery of a novel and selective IDO-1 inhibitor PF-06840003 and its characterization as a potential clinical candidate.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 98 |
| Detector technology | PIXEL |
| Collection date | 2015-06-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.200, 91.990, 131.120 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.560 - 2.280 |
| R-factor | 0.202 |
| Rwork | 0.200 |
| R-free | 0.22800 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.080 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 131.000 | 2.630 |
| High resolution limit [Å] | 2.280 | 2.280 |
| Number of reflections | 47881 | 16558 |
| <I/σ(I)> | 17.7 | 3.7 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.5 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 286 | Hampton Research Peg/Ion screen condition #4 (20% PEG3350, 0.2M Lithium Chloride) |
