3R0Y

Crystal Structures of Multidrug-resistant HIV-1 Protease in Complex with Mechanism-Based Aspartyl Protease Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	298
Detector technology	CCD
Collection date	2008-09-04
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	P 41
Unit cell lengths	45.637, 45.637, 102.005
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.950 - 1.650
R-factor	0.19952
Rwork	0.198
R-free	0.23066
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.677
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.057
Number of reflections	25092
Completeness [%]		100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	298	0.3 M NaCl, 0.1 M HEPES, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K