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