6C0K

Crystal structure of HIV-1 K103N 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	2017-07-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	162.612, 73.046, 109.438
Unit cell angles	90.00, 100.47, 90.00

Refinement procedure

Resolution	48.949 - 1.958
R-factor	0.1836
Rwork	0.182
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.009
RMSD bond angle	0.873
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	2.080
High resolution limit [Å]	1.958	1.960
Rmerge	0.062	1.235
Rmeas	0.073	1.466
Number of reflections	88875	13984
<I/σ(I)>	12.26	1.02
Completeness [%]	97.7	95.3
Redundancy	3.4	3.3
CC(1/2)	0.999	0.403

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