6B3G

Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-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	2012-06-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	58.390, 85.830, 46.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.460 - 1.500
R-factor	0.186
Rwork	0.185
R-free	0.20200
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.250
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]	21.460
High resolution limit [Å]	1.495
Number of reflections	246563
<I/σ(I)>	16.8
Completeness [%]	100.0
Redundancy	6.4

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