5TER

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile (JLJ651), 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	2015-08-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	162.620, 74.200, 108.600
Unit cell angles	90.00, 99.98, 90.00

Refinement procedure

Resolution	41.289 - 2.700
R-factor	0.2315
Rwork	0.230
R-free	0.26650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rw6
RMSD bond length	0.003
RMSD bond angle	0.642
Data reduction software	XDS (Jun 17, 2015)
Data scaling software	XSCALE (Jun 17, 2015)
Phasing software	PHASER (1.9_1692)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.289		2.770
High resolution limit [Å]	2.700	12.070	2.700
Rmerge	0.039	0.023	0.493
Number of reflections	35179
<I/σ(I)>	21.43	55.11	2.46
Completeness [%]	99.8	94	100
Redundancy	3.8		3.2
CC(1/2)	0.999	0.999	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	50 mM HEPES pH 7.0, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine