6X4D

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(cyclopropylmethyl)-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile (JLJ678), 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	2016-08-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	162.740, 74.270, 108.730
Unit cell angles	90.00, 100.02, 90.00

Refinement procedure

Resolution	43.367 - 2.650
R-factor	0.2253
Rwork	0.224
R-free	0.25820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ter
RMSD bond length	0.002
RMSD bond angle	0.483
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]	43.367	43.367	2.720
High resolution limit [Å]	2.650	11.850	2.650
Rmerge	0.054	0.018	0.595
Rmeas	0.063	0.021	0.693
Total number of observations	139530
Number of reflections	37294	441	2741
<I/σ(I)>	19.01	56.2	2.21
Completeness [%]	99.7	96.3	99.9
Redundancy	3.741	3.392	3.794
CC(1/2)	0.999	0.999	0.753

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