4F76

Crystal Structure of the active HIV-1 Protease in Complex with the products of p1-p6 substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	50.906, 58.367, 61.928
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.470 - 1.850
R-factor	0.1685
Rwork	0.167
R-free	0.19560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.392
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.068	0.032	0.384
Number of reflections	16269
<I/σ(I)>	11.9
Completeness [%]	99.7	97.9	100
Redundancy	6.4	5.8	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	295	126mM Phosphate buffer pH 6.2, 63mM Sodium Citrate, 24-31% Ammonium Sulfate, hanging drop, vapor diffusion, temperature 295K, VAPOR DIFFUSION, HANGING DROP