8VU9

Crystal structure of wild-type HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 5i3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	C 1 2 1
Unit cell lengths	163.039, 72.424, 109.000
Unit cell angles	90.00, 100.06, 90.00

Refinement procedure

Resolution	43.190 - 1.990
R-factor	0.2019
Rwork	0.201
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.047
Data reduction software	HKL-2000 (721.4)
Data scaling software	HKL-2000 (721.4)
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.190	2.070
High resolution limit [Å]	1.990	1.990
Rmeas	0.096	0.986
Rpim	0.021	0.373
Number of reflections	84381	7563
<I/σ(I)>	20	1.25
Completeness [%]	98.7
Redundancy	17.6
CC(1/2)	0.992	0.187

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