8STU

Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-6-fluoroindolizine-2-carbonitrile (JLJ578), 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	2021-07-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92011
Spacegroup name	C 1 2 1
Unit cell lengths	162.611, 73.983, 109.092
Unit cell angles	90.00, 100.90, 90.00

Refinement procedure

Resolution	29.620 - 2.760
R-factor	0.2288
Rwork	0.226
R-free	0.28010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dtw
RMSD bond length	0.002
RMSD bond angle	0.506
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.620	2.840
High resolution limit [Å]	2.760	2.760
Rmerge	0.091	0.749
Rmeas	0.107	0.812
Rpim	0.056	0.434
Number of reflections	32676	2263
<I/σ(I)>	12.8	2
Completeness [%]	99.4	93.6
Redundancy	6.9	6.5
CC(1/2)	0.997	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	277	50 mM MES pH 6.0, 14% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine