5VQW

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)acrylamide (JLJ685), 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	162.060, 73.820, 108.200
Unit cell angles	90.00, 99.61, 90.00

Refinement procedure

Resolution	43.193 - 2.500
R-factor	0.2337
Rwork	0.233
R-free	0.25680
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ter
RMSD bond length	0.002
RMSD bond angle	0.493
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]	43.193	43.193	2.560
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.037	0.017	0.549
Rmeas	0.043	0.020	0.640
Total number of observations	164348
Number of reflections	43755	493	3221
<I/σ(I)>	23.37	58.97	2.46
Completeness [%]	99.7	92.3	99.9
Redundancy	3.756	3.32	3.808
CC(1/2)	0.999	0.999	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	50 mM HEPES pH 7.0, 16% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine