6DUF

Crystal structure of HIV-1 reverse transcriptase V106A/F227L mutant in complex with non-nucleoside inhibitor 25a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	162.061, 72.955, 108.989
Unit cell angles	90.00, 100.08, 90.00

Refinement procedure

Resolution	54.680 - 1.963
R-factor	0.1859
Rwork	0.184
R-free	0.22820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.012
RMSD bond angle	1.075
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.680	2.080
High resolution limit [Å]	1.963	1.963
Rmerge	0.035	1.100
Rmeas		1.307
Rpim	0.022
Number of reflections	87349	13969
<I/σ(I)>	15.3	0.98
Completeness [%]	97.4	96.6
Redundancy	3.5	3.2
CC(1/2)	0.999	0.430

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	50 mM MES buffer (pH 6.0-6.6), 10% (v/v) polyethylene glycol (PEG) 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 10 mM spermine