8U6P

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-((2-cyanoindolizin-8-yl)oxy)phenoxy)-N,N-dimethylpropanamide (JLJ754), 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	222.208, 67.384, 103.193
Unit cell angles	90.00, 107.67, 90.00

Refinement procedure

Resolution	41.630 - 2.810
R-factor	0.2126
Rwork	0.210
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.056
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]	108.398	2.596
High resolution limit [Å]	2.550	2.550
Rmerge	0.800	2.380
Rmeas	0.095	2.794
Rpim	0.035	1.038
Number of reflections	51420	2564
<I/σ(I)>	11.2
Completeness [%]	99.9	100
Redundancy	6.8	7.1
CC(1/2)	0.998	0.347

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	50 mM MES pH 5.5, 17.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine