5VQV
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)-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 | 2016-12-13 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 162.510, 73.540, 109.230 |
Unit cell angles | 90.00, 99.42, 90.00 |
Refinement procedure
Resolution | 43.231 - 2.580 |
R-factor | 0.2264 |
Rwork | 0.225 |
R-free | 0.25800 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5vqq |
RMSD bond length | 0.002 |
RMSD bond angle | 0.487 |
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] | 43.231 | 43.231 | 2.650 |
High resolution limit [Å] | 2.580 | 11.540 | 2.580 |
Rmerge | 0.058 | 0.019 | 0.627 |
Rmeas | 0.068 | 0.023 | 0.733 |
Total number of observations | 148982 | ||
Number of reflections | 40186 | 477 | 2971 |
<I/σ(I)> | 16.11 | 43.21 | 2.12 |
Completeness [%] | 99.7 | 96 | 99.8 |
Redundancy | 3.707 | 3.453 | 3.695 |
CC(1/2) | 0.999 | 0.999 | 0.774 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 50 mM imidazole pH 6.5, 16% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine |