6CGF

Crystal structure of HIV-1 Y188L 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	2017-12-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	162.700, 72.704, 109.048
Unit cell angles	90.00, 100.21, 90.00

Refinement procedure

Resolution	42.065 - 1.940
R-factor	0.1955
Rwork	0.194
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.010
RMSD bond angle	0.711
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX ((1.13_2998))
Refinement software	PHENIX ((1.13_2998))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.065	2.060
High resolution limit [Å]	1.940	1.940
Rmerge	0.032	1.000
Rmeas	0.038	1.197
Rpim	0.020
Number of reflections	92404	14861
<I/σ(I)>	16.24
Completeness [%]	99.5	99.7
Redundancy	3.4	3.2
CC(1/2)	0.999	0.479

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