7KRD

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-(3-chloro-5-cyanophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ702)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	224.403, 69.471, 104.764
Unit cell angles	90.00, 105.81, 90.00

Refinement procedure

Resolution	29.232 - 2.700
R-factor	0.2222
Rwork	0.220
R-free	0.26800
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]	29.232	29.232	2.860
High resolution limit [Å]	2.700	7.840	2.700
Rmerge	0.074	0.021	1.754
Rmeas	0.080	0.022	1.892
Total number of observations	299064
Number of reflections	42983	1809	6870
<I/σ(I)>	17.06	73.53	1.03
Completeness [%]	99.8	97.5	99.7
Redundancy	6.958	6.777	7.16
CC(1/2)	0.999	1.000	0.652

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