8VUM

Crystal structure of GH9 (K101P, K103N, V108I) HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 5e2

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	2021-10-04
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	162.220, 72.784, 108.799
Unit cell angles	90.00, 99.73, 90.00

Refinement procedure

Resolution	48.480 - 2.150
R-factor	0.2343
Rwork	0.233
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.409
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]	48.480	2.230
High resolution limit [Å]	2.150	2.150
Rmeas	0.057	0.650
Rpim	0.023	0.388
Number of reflections	66050	5262
<I/σ(I)>	25.89	1.6
Completeness [%]	96.8	77.44
Redundancy	5	2
CC(1/2)	0.998	0.290

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