8U69

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-chloro-5-(4-chloro-2-(2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)benzonitrile (JLJ334), 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	2022-03-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	222.739, 68.211, 103.509
Unit cell angles	90.00, 107.43, 90.00

Refinement procedure

Resolution	37.680 - 2.450
R-factor	0.2328
Rwork	0.231
R-free	0.25970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.566
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]	98.750	2.590
High resolution limit [Å]	2.450	2.450
Rmerge	0.091	1.573
Rmeas	0.100	1.718
Rpim	0.040	0.683
Total number of observations	323183	48041
Number of reflections	54082	7812
<I/σ(I)>	9.4	1.1
Completeness [%]	99.3
Redundancy	6	6.1
CC(1/2)	0.997	0.486

Crystallization Conditions

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