6OE3

Crystal Structure of HIV-1 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	2016-02-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	224.311, 69.572, 104.830
Unit cell angles	90.00, 105.79, 90.00

Refinement procedure

Resolution	43.171 - 2.900
R-factor	0.2303
Rwork	0.228
R-free	0.27290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tw3
RMSD bond length	0.006
RMSD bond angle	0.821
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.070
High resolution limit [Å]	2.900	2.900
Number of reflections	34181	5280
<I/σ(I)>	11.5	1.1
Completeness [%]	97.8	94.7
Redundancy	3.1	2.7
CC(1/2)	0.996	0.630

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