5VQZ

Crystal Structure of HIV-1 Reverse Transcriptase (K103N, Y181C) Variant 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	2017-02-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	162.120, 73.330, 108.690
Unit cell angles	90.00, 99.45, 90.00

Refinement procedure

Resolution	43.118 - 2.230
R-factor	0.2279
Rwork	0.227
R-free	0.25890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vqq
RMSD bond length	0.002
RMSD bond angle	0.488
Data reduction software	XDS (Nov 1, 2016)
Data scaling software	XSCALE (Nov 1, 2016)
Phasing software	PHENIX (1.11.1_2575)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.118	43.118	2.290
High resolution limit [Å]	2.230	9.970	2.230
Rmerge	0.041	0.017	0.567
Rmeas	0.047	0.020	0.659
Total number of observations	229881
Number of reflections	60869	679	4446
<I/σ(I)>	20.43	54.3	2.57
Completeness [%]	98.9	91.8	98.5
Redundancy	3.777	3.411	3.827
CC(1/2)	0.999	0.999	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	277	50 mM imidazole pH 6.8, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine