6X4E

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with methyl 2-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acetate (JLJ681), 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	2016-10-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	162.730, 74.080, 108.390
Unit cell angles	90.00, 99.92, 90.00

Refinement procedure

Resolution	43.335 - 2.600
R-factor	0.2279
Rwork	0.226
R-free	0.25940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ter
RMSD bond length	0.002
RMSD bond angle	0.503
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.335	43.335	2.670
High resolution limit [Å]	2.600	11.630	2.600
Rmerge	0.054	0.015	0.614
Rmeas	0.063	0.018	0.717
Total number of observations	146585
Number of reflections	39245	459	2850
<I/σ(I)>	20.16	62.15	2.41
Completeness [%]	99.7	95.6	99.6
Redundancy	3.735	3.54	3.765
CC(1/2)	0.999	0.999	0.780

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