8STV

Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), 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	2022-10-19
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	P 1 21 1
Unit cell lengths	111.591, 73.222, 170.655
Unit cell angles	90.00, 97.73, 90.00

Refinement procedure

Resolution	37.830 - 2.780
R-factor	0.234
Rwork	0.232
R-free	0.27550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8stt
RMSD bond length	0.003
RMSD bond angle	0.530
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]	110.580	2.930
High resolution limit [Å]	2.780	2.780
Rmerge	0.093	1.599
Rmeas	0.101	1.731
Rpim	0.038	0.656
Total number of observations	484920	69418
Number of reflections	69299	10068
<I/σ(I)>	12.7	1.2
Completeness [%]	100.0
Redundancy	7	6.9
CC(1/2)	0.999	0.459

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	50 mM MES pH 6.0, 16% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine