8U6M

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(2-((6-chloro-2-cyanoindolizin-8-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ751), 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	2022-12-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	C 1 2 1
Unit cell lengths	226.143, 69.736, 105.246
Unit cell angles	90.00, 106.20, 90.00

Refinement procedure

Resolution	37.560 - 2.620
R-factor	0.2253
Rwork	0.223
R-free	0.26640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.010
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]	108.582	2.663
High resolution limit [Å]	2.618	2.618
Rmerge	0.093	2.399
Rmeas	0.111	2.815
Rpim	0.059	1.465
Number of reflections	47757	2366
<I/σ(I)>	10.1
Completeness [%]	99.9	100
Redundancy	6.8
CC(1/2)	0.998	0.373

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	277	50 mM HEPES pH 7.0, 22.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine