5VQX
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 2-chloro-N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacetamide (JLJ686), 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 | 2017-02-09 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 162.300, 73.530, 108.670 |
Unit cell angles | 90.00, 99.30, 90.00 |
Refinement procedure
Resolution | 43.202 - 2.400 |
R-factor | 0.2273 |
Rwork | 0.226 |
R-free | 0.26210 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5vqq |
RMSD bond length | 0.002 |
RMSD bond angle | 0.488 |
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] | 43.202 | 43.202 | 2.460 |
High resolution limit [Å] | 2.400 | 10.730 | 2.400 |
Rmerge | 0.048 | 0.018 | 0.511 |
Rmeas | 0.057 | 0.022 | 0.595 |
Total number of observations | 183830 | ||
Number of reflections | 49576 | 575 | 3676 |
<I/σ(I)> | 17.15 | 41.13 | 2.63 |
Completeness [%] | 99.8 | 95.7 | 99.9 |
Redundancy | 3.708 | 3.466 | 3.792 |
CC(1/2) | 0.999 | 0.999 | 0.822 |
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 |