6C0J

Crystal structure of HIV-1 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	2017-07-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	163.263, 72.778, 109.551
Unit cell angles	90.00, 100.38, 90.00

Refinement procedure

Resolution	49.014 - 1.920
R-factor	0.1848
Rwork	0.183
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.006
RMSD bond angle	0.705
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.040
High resolution limit [Å]	1.920	1.920
Rmerge	0.030	1.068
Rmeas	0.035	1.263
Number of reflections	95878	15345
<I/σ(I)>	17.89	1.04
Completeness [%]	99.2
Redundancy	3.5
CC(1/2)	0.999	0.441

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