3EL1

Crystal Structure of wild-type HIV protease in complex with the inhibitor, Atazanavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	200
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	50.970, 58.790, 61.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.181
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f7a
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.700
Rmerge	0.050
Number of reflections	19646
<I/σ(I)>	11.3
Completeness [%]	93.5
Redundancy	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	300	126mM Sodium Phosphate pH 6.2; 63mM sodium citrate; 24-29% ammonium sulphate , VAPOR DIFFUSION, HANGING DROP, temperature 300K