7SO4

Crystal Structure of HIV-1 Y181C mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-7-fluoro-2-naphthonitrile (JLJ635), 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	PIXEL
Collection date	2015-06-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	C 1 2 1
Unit cell lengths	161.300, 73.842, 107.063
Unit cell angles	90.00, 100.11, 90.00

Refinement procedure

Resolution	43.020 - 2.950
R-factor	0.2311
Rwork	0.229
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6oe3
RMSD bond length	0.004
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18_3855)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.120
High resolution limit [Å]	2.950	2.950
Rmeas	0.069	0.740
Number of reflections	26134	3988
<I/σ(I)>	17.82	2.41
Completeness [%]	98.7	94.7
Redundancy	3.7	4
CC(1/2)	0.999	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	50 mM MES pH 6.0, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine