8U6K

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ747), 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	222.132, 68.384, 103.540
Unit cell angles	90.00, 107.54, 90.00

Refinement procedure

Resolution	32.720 - 2.720
R-factor	0.2224
Rwork	0.220
R-free	0.27610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.030
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]	105.905	2.764
High resolution limit [Å]	2.717	2.717
Rmerge	0.150	2.644
Rmeas	0.182	3.182
Rpim	0.102	1.219
Number of reflections	40175	1974
<I/σ(I)>	6.8	0.7
Completeness [%]	99.7
Redundancy	5.9
CC(1/2)	0.994	0.444

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	277	50 mM MES pH 5.0, 11% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine