6X4C

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-5,8-dimethyl-2-naphthonitrile (JLJ658), 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	162.186, 74.110, 108.357
Unit cell angles	90.00, 100.13, 90.00

Refinement procedure

Resolution	43.228 - 2.861
R-factor	0.222
Rwork	0.220
R-free	0.25840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ter
RMSD bond length	0.003
RMSD bond angle	0.634
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	2.900
High resolution limit [Å]	2.850	7.730	2.850
Rmerge	0.057	0.031	0.517
Rmeas	0.067	0.036	0.602
Rpim	0.034	0.019	0.307
Total number of observations	109765
Number of reflections	29311	1510	1416
<I/σ(I)>	15.6
Completeness [%]	99.8	97.9	99.7
Redundancy	3.7	3.6	3.8
CC(1/2)		0.998	0.812

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