4EQ0

Crystal Structure of inactive single chain variant of HIV-1 Protease in Complex with the substrate p2-NC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-20
Detector	ADSC QUANTUM 315
Wavelength(s)	1.100
Spacegroup name	P 21 21 21
Unit cell lengths	51.080, 59.181, 61.901
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.780 - 1.700
R-factor	0.21525
Rwork	0.213
R-free	0.26401
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.320
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.043	0.020	0.481
Number of reflections	21064
<I/σ(I)>	16.2
Completeness [%]	99.1	96.8	95.2
Redundancy	5.8	5.4	5.2

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, 24-29% Ammonium Sulfate, hanging drop, vapor diffusion, temperature 295K, VAPOR DIFFUSION, HANGING DROP