5IVT

Crystal Structure of HIV Protease complexed with [(1S)-1-[(S)-(4-chlorophenyl)-(3,5-difluorophenyl)methyl]-2-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-4-ium-2-yl]ethyl]pyridin-1-ium-3-yl]amino]-2-oxo-ethyl]ammonium

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	2012-07-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 2
Unit cell lengths	58.480, 85.930, 46.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.220 - 1.150
R-factor	0.1843
Rwork	0.184
R-free	0.19280
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.210
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	BUSTER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.221	46.221	1.220
High resolution limit [Å]	1.153	3.650	1.150
Rmerge		0.029	0.582
Rmeas	0.067	0.035	0.691
Rpim	0.027	0.014	0.270
Total number of observations	524528	16876	76022
Number of reflections	82609
<I/σ(I)>	15.5	51.9	2.8
Completeness [%]	99.8	99.1	100
Redundancy	6.3	6	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	NaCl