8U6N

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)-N,N-dimethylpropanamide (JLJ752), 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	2023-06-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	C 1 2 1
Unit cell lengths	209.572, 65.651, 100.573
Unit cell angles	90.00, 114.67, 90.00

Refinement procedure

Resolution	36.450 - 2.740
R-factor	0.255
Rwork	0.253
R-free	0.29100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.065
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]	91.392	2.782
High resolution limit [Å]	2.735	2.735
Rmerge	0.080	1.971
Rmeas	0.097	2.354
Rpim	0.037	0.906
Number of reflections	33124	1630
<I/σ(I)>	11.2
Completeness [%]	99.8	100
Redundancy	6.2
CC(1/2)	0.998	0.344

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	50 mM Tris pH 7.5, 15% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine