8ESY

D30N mutant HIV protease in complex with benzoxaborolone analog of darunavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96862
Spacegroup name	P 21 21 2
Unit cell lengths	58.440, 86.380, 46.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.400 - 1.350
R-factor	0.1981
Rwork	0.197
R-free	0.22120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6c8x
RMSD bond length	0.012
RMSD bond angle	1.234
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.400	1.390
High resolution limit [Å]	1.350	1.350
Rmeas	0.075	1.527
Number of reflections	52315	3792
<I/σ(I)>	15.7	1.33
Completeness [%]	99.9	99
Redundancy	12.3
CC(1/2)	0.999	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		278	100 mM Tris pH 7.5 and 500 mM NaCl