5VQT

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 2-chloro-N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacetamide (JLJ686), 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	2017-02-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	162.503, 73.471, 108.503
Unit cell angles	90.00, 99.54, 90.00

Refinement procedure

Resolution	43.206 - 2.556
R-factor	0.2264
Rwork	0.226
R-free	0.24150
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5vqq
RMSD bond length	0.002
RMSD bond angle	0.484
Data reduction software	HKL-2000 (714)
Data scaling software	HKL-2000 (714)
Phasing software	PHENIX (1.10.1_2155)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.550	6.920	2.550
Rmerge	0.071	0.050	0.547
Rmeas	0.083	0.059	0.637
Rpim	0.043	0.030	0.325
Number of reflections	40917
<I/σ(I)>	12.5
Completeness [%]	99.9	98.9	99.7
Redundancy	3.8	3.6	3.8
CC(1/2)		0.991	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	50 mM imidazole pH 7.0, 16% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine