5VQY
Crystal Structure of HIV-1 Reverse Transcriptase (K103N, Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacrylamide (JLJ684), a Non-nucleoside Inhibitor
Experimental 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 | 2017-02-10 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 163.260, 73.700, 108.850 |
Unit cell angles | 90.00, 99.80, 90.00 |
Refinement procedure
Resolution | 38.407 - 2.350 |
R-factor | 0.2268 |
Rwork | 0.226 |
R-free | 0.25580 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5vqq |
RMSD bond length | 0.002 |
RMSD bond angle | 0.489 |
Data reduction software | XDS (Nov 1, 2016) |
Data scaling software | XSCALE (Nov 1, 2016) |
Phasing software | PHENIX (1.10.1_2155) |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.407 | 38.407 | 2.410 |
High resolution limit [Å] | 2.350 | 10.510 | 2.350 |
Rmerge | 0.061 | 0.026 | 0.545 |
Rmeas | 0.071 | 0.031 | 0.635 |
Total number of observations | 197389 | ||
Number of reflections | 53273 | 623 | 3940 |
<I/σ(I)> | 13.47 | 30.2 | 2.3 |
Completeness [%] | 99.9 | 96.3 | 99.9 |
Redundancy | 3.705 | 3.449 | 3.799 |
CC(1/2) | 0.998 | 0.999 | 0.808 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 277 | 50 mM imidazole pH 6.8, 16% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine |