8U6I

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(2-((2-cyanoindolizin-8-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ745), 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	C 1 2 1
Unit cell lengths	221.730, 67.932, 103.333
Unit cell angles	90.00, 107.81, 90.00

Refinement procedure

Resolution	32.700 - 2.460
R-factor	0.2227
Rwork	0.221
R-free	0.27760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.993
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1-4487))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.383	2.502
High resolution limit [Å]	2.459	2.459
Rmerge	0.117	2.259
Rmeas	0.138	2.652
Rpim	0.073	1.382
Number of reflections	53557	2652
<I/σ(I)>	9.5	1
Completeness [%]	99.9	100
Redundancy	6.9
CC(1/2)	0.997	0.375

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	277	50 mM Imidazole pH 6.3, 17.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine