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