6C0L

Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2

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	163.374, 72.788, 109.319
Unit cell angles	90.00, 100.25, 90.00

Refinement procedure

Resolution	43.155 - 1.950
R-factor	0.1864
Rwork	0.185
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.007
RMSD bond angle	0.757
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	2.070
High resolution limit [Å]	1.950	1.950
Rmerge	0.034	1.106
Rmeas	0.039	1.286
Number of reflections	91513	14549
<I/σ(I)>	16.53	1.02
Completeness [%]	99.3	98.6
Redundancy	3.8	3.6
CC(1/2)	0.999	0.483

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