3S53

HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug darunavir in space group P212121

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	2007-07-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	28.931, 66.090, 92.833
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.500
R-factor	0.2041
Rwork	0.204
R-free	0.25910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hs1
RMSD bond length	0.007
RMSD bond angle	0.025
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.500
Rmerge	0.103
Number of reflections	29578
<I/σ(I)>	10.7
Completeness [%]	99.5
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	0.24M KI,0.1M Citrate Phosphate PH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K