8U6H

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-(2-(3-acryloyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethoxy)-4-chlorophenoxy)-5-chlorobenzonitrile (JLJ744), a non-nucleoside inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	P 1 21 1
Unit cell lengths	112.404, 73.185, 171.583
Unit cell angles	90.00, 97.51, 90.00

Refinement procedure

Resolution	170.110 - 2.990
R-factor	0.223
Rwork	0.220
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.370
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	170.110	3.043
High resolution limit [Å]	2.990	2.991
Rmerge	0.094	1.157
Rmeas	0.127	1.597
Rpim	0.067	1.513
Number of reflections	56302	2834
<I/σ(I)>	8.6
Completeness [%]	99.7
Redundancy	3.6
CC(1/2)	0.997	0.318

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	277	50 mM Imidazole pH 6.3, 14% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine