6DUH

Crystal structure of HIV-1 reverse transcriptase Y181I 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	162.895, 73.229, 109.383
Unit cell angles	90.00, 100.30, 90.00

Refinement procedure

Resolution	107.619 - 2.003
R-factor	0.1935
Rwork	0.192
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.005
RMSD bond angle	0.719
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]	107.619	2.120
High resolution limit [Å]	2.003	2.003
Rmerge	0.033	0.954
Rmeas	0.039	1.134
Rpim	0.021
Number of reflections	84642	13637
<I/σ(I)>	17.01	1.08
Completeness [%]	99.1	99
Redundancy	3.4	3.3
CC(1/2)	0.999	0.499

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