8STT

Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), 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	111.695, 73.006, 170.474
Unit cell angles	90.00, 97.60, 90.00

Refinement procedure

Resolution	54.790 - 2.620
R-factor	0.2647
Rwork	0.263
R-free	0.29110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8sts
RMSD bond length	0.004
RMSD bond angle	0.643
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]	110.710	2.770
High resolution limit [Å]	2.620	2.620
Rmerge	0.091	1.503
Rmeas	0.108	1.758
Rpim	0.057	0.905
Total number of observations	289932	43930
Number of reflections	81572	11839
<I/σ(I)>	5.1	0.6
Completeness [%]	99.6
Redundancy	3.6	3.7
CC(1/2)	0.997	0.401

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	50 mM MES pH 6.0, 14% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine