6X47
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ649), a Non-nucleoside Inhibitor
Replaces: 5TEPExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-10-16 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 163.056, 74.105, 108.429 |
| Unit cell angles | 90.00, 99.48, 90.00 |
Refinement procedure
| Resolution | 43.435 - 2.767 |
| R-factor | 0.2357 |
| Rwork | 0.234 |
| R-free | 0.26710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ter |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.636 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.800 |
| High resolution limit [Å] | 2.750 | 7.460 | 2.750 |
| Rmerge | 0.071 | 0.040 | 0.538 |
| Rmeas | 0.084 | 0.047 | 0.635 |
| Rpim | 0.045 | 0.026 | 0.336 |
| Total number of observations | 111472 | ||
| Number of reflections | 32423 | 1652 | 1612 |
| <I/σ(I)> | 15.2 | ||
| Completeness [%] | 99.3 | 96.9 | 99.2 |
| Redundancy | 3.4 | 3.3 | 3.5 |
| CC(1/2) | 0.994 | 0.787 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine |
