6X47

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ649), a Non-nucleoside Inhibitor

Replaces:  5TEP

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	2015-10-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	163.056, 74.105, 108.429
Unit cell angles	90.00, 99.48, 90.00

Refinement procedure

Resolution	43.435 - 2.767
R-factor	0.2357
Rwork	0.234
R-free	0.26710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ter
RMSD bond length	0.003
RMSD bond angle	0.636
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]	2.750	7.460	2.750
Rmerge	0.071	0.040	0.538
Rmeas	0.084	0.047	0.635
Rpim	0.045	0.026	0.336
Total number of observations	111472
Number of reflections	32423	1652	1612
<I/σ(I)>	15.2
Completeness [%]	99.3	96.9	99.2
Redundancy	3.4	3.3	3.5
CC(1/2)		0.994	0.787

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