8ESX

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)	0.968620
Spacegroup name	P 21 21 2
Unit cell lengths	57.970, 86.310, 45.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.100 - 1.350
R-factor	0.184
Rwork	0.183
R-free	0.20580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6c8x
RMSD bond length	0.008
RMSD bond angle	1.172
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]	48.100	1.390
High resolution limit [Å]	1.350	1.350
Rmeas	0.076	2.263
Number of reflections	50793	3576
<I/σ(I)>	18.23	1
Completeness [%]	98.8	95.6
Redundancy	11.8	9.8
CC(1/2)	0.999	0.473

Crystallization Conditions

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