8VUB

Crystal structure of wild-type HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 5e2

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	162.845, 72.523, 109.236
Unit cell angles	90.00, 99.98, 90.00

Refinement procedure

Resolution	42.030 - 2.180
R-factor	0.2
Rwork	0.199
R-free	0.24250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.499
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]	42.030	2.220
High resolution limit [Å]	2.180	2.180
Rmerge	0.126	1.227
Rmeas	0.132	0.929
Rpim	0.031	0.381
Number of reflections	65501	6131
<I/σ(I)>	18.05	1.4
Completeness [%]	99.3	93.89
Redundancy	14.4	5.3
CC(1/2)	0.996	0.155

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