8U6R

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-((2-cyanoindolizin-8-yl)oxy)phenoxy)-N-(2,2-difluoroethyl)propanamide (JLJ756), 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	224.917, 69.980, 106.308
Unit cell angles	90.00, 105.53, 90.00

Refinement procedure

Resolution	43.480 - 2.870
R-factor	0.2175
Rwork	0.215
R-free	0.26050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.044
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]	108.350	2.914
High resolution limit [Å]	2.865	2.865
Rmerge	0.096	3.488
Rmeas	0.117	4.210
Rpim	0.066	2.332
Number of reflections	36910	1857
<I/σ(I)>	8.9
Completeness [%]	99.7	100
Redundancy	5.8	6.1
CC(1/2)	0.997	0.420

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	50 mM Imidazole pH 6.5, 17.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine