7KRC

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-chloro-5-(2-cyanovinyl)phenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ709)

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	2019-11-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	224.635, 69.106, 105.856
Unit cell angles	90.00, 105.27, 90.00

Refinement procedure

Resolution	57.470 - 2.650
R-factor	0.2218
Rwork	0.220
R-free	0.26490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tw3
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.470	57.470	2.610
High resolution limit [Å]	2.460	7.380	2.460
Rmerge	0.058	0.036	2.560
Rmeas	0.063	0.039	2.779
Total number of observations	376070
Number of reflections	56096	2203	8551
<I/σ(I)>	13.59	41.65	0.55
Completeness [%]	98.4	98.6	93.6
Redundancy	6.704	6.19	6.501
CC(1/2)	0.999	0.998	0.320

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