3A2O

Crystal Structure of HIV-1 Protease Complexed with KNI-1689

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-06
Wavelength(s)	0.800
Spacegroup name	P 21 21 2
Unit cell lengths	58.223, 85.815, 46.484
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 0.880
R-factor	0.101
Rwork	0.101
R-free	0.11800
Structure solution method	FOURIER SYNTHESIS
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	0.910
High resolution limit [Å]	0.880	0.880
Rmerge	0.071	0.335
Number of reflections	169767
<I/σ(I)>		2.5
Completeness [%]	92.2
Redundancy	8.4	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	126mM phosphate, 63mM sodium citrate buffer pH 5.0, 0.2M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 293K