6X49

Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ649), 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	2015-11-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	162.144, 73.989, 107.856
Unit cell angles	90.00, 99.34, 90.00

Refinement procedure

Resolution	43.264 - 2.745
R-factor	0.2295
Rwork	0.228
R-free	0.25090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ter
RMSD bond length	0.003
RMSD bond angle	0.611
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.745	7.460	2.745
Rmerge	0.074	0.044	0.477
Rmeas	0.086	0.051	0.559
Rpim	0.045	0.027	0.289
Number of reflections	33081	1683	1623
<I/σ(I)>	16.5
Completeness [%]	99.8	97.2	100
Redundancy	3.7	3.6	3.7
CC(1/2)		0.996	0.854

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