3S54

HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug darunavir in space group P21212

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	90
Detector technology	CCD
Collection date	2007-03-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	58.595, 86.161, 46.204
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.420
R-factor	0.1536
Rwork	0.154
R-free	0.20820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ien
RMSD bond length	0.010
RMSD bond angle	0.030
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.470
High resolution limit [Å]	1.420	1.420
Rmerge	0.084	0.336
Number of reflections	45155
<I/σ(I)>	16.2	3
Completeness [%]	90.7	49.6
Redundancy	5.7	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	2M NaCl,0.1M Sodium Acetate pH4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K