7KRE

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((6-cyanonaphthalen-1-yl)oxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ704)

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	PIXEL
Collection date	2019-07-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	226.573, 69.554, 104.859
Unit cell angles	90.00, 105.90, 90.00

Refinement procedure

Resolution	57.624 - 2.728
R-factor	0.2129
Rwork	0.210
R-free	0.26080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tw3
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.624	57.624	2.890
High resolution limit [Å]	2.728	8.160	2.728
Rmerge	0.046	0.025	0.981
Rmeas	0.051	0.027	1.068
Number of reflections	41954	1649	6723
<I/σ(I)>	19.92	59.32	1.45
Completeness [%]	99.3	98.2	98.8
Redundancy	6.421	5.845	6.337
CC(1/2)	0.999	0.999	0.825

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine