8STS

Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), 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	2022-08-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920105
Spacegroup name	P 1 21 1
Unit cell lengths	89.860, 128.260, 133.042
Unit cell angles	90.00, 105.32, 90.00

Refinement procedure

Resolution	38.110 - 3.020
R-factor	0.2422
Rwork	0.240
R-free	0.28520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eet
RMSD bond length	0.001
RMSD bond angle	0.381
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]	128.312	3.072
High resolution limit [Å]	3.020	3.020
Rmerge	0.121	2.914
Rmeas	0.130	3.134
Rpim	0.049	1.150
Number of reflections	56957	2810
<I/σ(I)>	10.3	0.8
Completeness [%]	99.6
Redundancy	7.1
CC(1/2)	0.998	0.375

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	50 mM HEPES pH 7.0, 20% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine