4NCG
Discovery of Doravirine, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-03-18 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 118.385, 153.618, 154.624 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.010 - 2.580 |
| R-factor | 0.2191 |
| Rwork | 0.217 |
| R-free | 0.25950 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.140 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.740 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.065 | 0.592 |
| Number of reflections | 43022 | |
| <I/σ(I)> | 12.1 | |
| Completeness [%] | 99.4 | 100 |
| Redundancy | 6.1 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.1 | 298 | sodium citrate, pH 6.1, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
