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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 methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 24-ID-E
Synchrotron siteAPS
Beamline24-ID-E
Temperature [K]100
Detector technologyCCD
Collection date2017-02-10
DetectorADSC QUANTUM 315
Wavelength(s)0.979
Spacegroup nameC 1 2 1
Unit cell lengths163.260, 73.700, 108.850
Unit cell angles90.00, 99.80, 90.00
Refinement procedure
Resolution38.407 - 2.350
R-factor0.2268
Rwork0.226
R-free0.25580
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)5vqq
RMSD bond length0.002
RMSD bond angle0.489
Data reduction softwareXDS (Nov 1, 2016)
Data scaling softwareXSCALE (Nov 1, 2016)
Phasing softwarePHENIX (1.10.1_2155)
Refinement softwarePHENIX (1.10.1_2155)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]38.40738.4072.410
High resolution limit [Å]2.35010.5102.350
Rmerge0.0610.0260.545
Rmeas0.0710.0310.635
Total number of observations197389
Number of reflections532736233940
<I/σ(I)>13.4730.22.3
Completeness [%]99.996.399.9
Redundancy3.7053.4493.799
CC(1/2)0.9980.9990.808
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP6.827750 mM imidazole pH 6.8, 16% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine

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