8U6O

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with5-(2-(3-oxo-3-(pyrrolidin-1-yl)propoxy)phenoxy)-2-naphthonitrile (JLJ753), 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	2023-07-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	C 1 2 1
Unit cell lengths	224.188, 68.031, 103.803
Unit cell angles	90.00, 107.67, 90.00

Refinement procedure

Resolution	43.450 - 2.480
R-factor	0.2275
Rwork	0.226
R-free	0.26880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.013
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]	98.907	2.540
High resolution limit [Å]	2.480	2.480
Rmerge	0.054	1.256
Rmeas	0.075	1.728
Rpim	0.038	1.003
Number of reflections	52775	2631
<I/σ(I)>	10.5
Completeness [%]	99.3	99.7
Redundancy	3.5	3.2
CC(1/2)	0.999	0.337

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	50 mM MES pH 6.0, 15% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine