7KRF

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-(2-cyanovinyl)-5-fluorophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ710)

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	2019-12-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	226.002, 69.742, 105.414
Unit cell angles	90.00, 105.59, 90.00

Refinement procedure

Resolution	57.790 - 2.600
R-factor	0.2227
Rwork	0.221
R-free	0.26510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tw3
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.790	57.000	2.750
High resolution limit [Å]	2.600	7.770	2.600
Rmerge	0.062	0.034	1.747
Rmeas	0.067	0.037	1.897
Number of reflections	48679	1902	7608
<I/σ(I)>	15.88	43.62	1.08
Completeness [%]	98.9	98	96.4
Redundancy	6.68	6.02	6.565
CC(1/2)	0.999	0.998	0.582

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