6C0N

Crystal structure of HIV-1 reverse transcriptase 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	2017-06-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	162.668, 73.268, 109.234
Unit cell angles	90.00, 100.12, 90.00

Refinement procedure

Resolution	48.780 - 2.001
R-factor	0.183
Rwork	0.181
R-free	0.22220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.007
RMSD bond angle	0.775
Data reduction software	XDS (June 1, 2017)
Data scaling software	XDS (June 1, 2017)
Phasing software	PHENIX (1.12_2829)
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.120
High resolution limit [Å]	2.000	2.000
Rmerge	0.040	1.416
Rmeas	0.047	1.676
Number of reflections	84246	13460
<I/σ(I)>	14.46	0.85
Completeness [%]	98.8	97.5
Redundancy	3.4	3.3
CC(1/2)	0.999	0.335

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