8U6L

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(5-chloro-2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ748), 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	2023-02-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	C 1 2 1
Unit cell lengths	222.881, 67.633, 103.709
Unit cell angles	90.00, 107.88, 90.00

Refinement procedure

Resolution	31.610 - 2.486
R-factor	0.2226
Rwork	0.221
R-free	0.26650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.004
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]	98.701	2.529
High resolution limit [Å]	2.486	2.486
Rmerge	0.105	1.841
Rmeas	0.123	2.206
Rpim	0.064	1.198
Number of reflections	51650	2558
<I/σ(I)>	10.3	1.1
Completeness [%]	99.2
Redundancy	7
CC(1/2)	0.997	0.375

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	50 mM MES pH 5.5, 11% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine