6B3H

Crystal Structure of HIV Protease complexed with N-(2-(2-((6R,9S)-2,2-dioxido-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl)-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	58.430, 86.200, 46.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.910 - 1.620
R-factor	0.178
Rwork	0.177
R-free	0.19900
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall
Low resolution limit [Å]	19.910
High resolution limit [Å]	1.616
Number of reflections	166669
<I/σ(I)>	20.5
Completeness [%]	92.6
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	100 mM sodium acetate pH 5.0-5.5 300-500 mM NaCl