6DUG

Crystal structure of HIV-1 reverse transcriptase K101P mutant 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	2018-06-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	163.041, 73.303, 109.306
Unit cell angles	90.00, 99.76, 90.00

Refinement procedure

Resolution	54.998 - 2.225
R-factor	0.1875
Rwork	0.185
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.004
RMSD bond angle	0.710
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.998	2.360
High resolution limit [Å]	2.225	2.225
Rmerge	0.038	1.104
Rmeas	0.045	1.315
Rpim	0.023
Number of reflections	61162	9762
<I/σ(I)>	17.06	1.02
Completeness [%]	97.7	96.7
Redundancy	3.5	3.2
CC(1/2)	0.999	0.387

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