5VQU
Crystal Structure of HIV-1 Reverse Transcriptase (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)-2-fluoro-N-methylacetamide (JLJ683), 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 | 2016-12-13 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 162.660, 73.810, 108.950 |
Unit cell angles | 90.00, 99.47, 90.00 |
Refinement procedure
Resolution | 43.307 - 2.600 |
R-factor | 0.2275 |
Rwork | 0.226 |
R-free | 0.26270 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5vqq |
RMSD bond length | 0.002 |
RMSD bond angle | 0.484 |
Data reduction software | XDS (Nov 1, 2016) |
Data scaling software | XSCALE (Nov 1, 2016) |
Phasing software | PHENIX (1.11.1_2575) |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.307 | 43.307 | 2.670 |
High resolution limit [Å] | 2.600 | 11.630 | 2.600 |
Rmerge | 0.069 | 0.025 | 0.606 |
Rmeas | 0.080 | 0.030 | 0.709 |
Number of reflections | 38891 | 454 | 2816 |
<I/σ(I)> | 14.85 | 34.97 | 2.3 |
Completeness [%] | 98.5 | 94.4 | 97.4 |
Redundancy | 3.765 | 3.487 | 3.575 |
CC(1/2) | 0.998 | 0.999 | 0.769 |
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 |