8VUF

Crystal structure of GH9 (K101P, K103N, V108I) HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 5i3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE 7B2
Synchrotron site	CHESS
Beamline	7B2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-03
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9686
Spacegroup name	C 1 2 1
Unit cell lengths	163.074, 72.794, 109.138
Unit cell angles	90.00, 100.25, 90.00

Refinement procedure

Resolution	48.820 - 2.360
R-factor	0.207
Rwork	0.205
R-free	0.24740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.449
Data reduction software	HKL-2000 (721.4)
Data scaling software	HKL-2000 (721.4)
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.820	2.440
High resolution limit [Å]	2.360	2.360
Rmeas	0.071	0.581
Rpim	0.031	0.348
Number of reflections	52065	3668
<I/σ(I)>	18.27	1.36
Completeness [%]	95.1	71.36
Redundancy	4.5	1.9
CC(1/2)	0.997	0.249

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	10% (v/v) poly(ethylene glycol) (PEG) 8000, 4% (v/v) PEG 400, 100 mM MES pH 6.3, 10 mM spermine, 15 mM MgSO4, 100 mM ammonium sulfate, and 5 mM tris(2-carboxyethyl)phosphine