3O9E

Crystal Structure of wild-type HIV-1 Protease in complex with af60

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	2008-11-07
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	50.713, 57.843, 61.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.190 - 1.500
R-factor	0.1686
Rwork	0.167
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	?
RMSD bond length	0.008
RMSD bond angle	1.433
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.045	0.022	0.271
Number of reflections	29740
<I/σ(I)>	13.1
Completeness [%]	99.7	98.1	99.9
Redundancy	5.7	5.3	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop, vapor diffusion	6.2	295	126mM Phosphate buffer pH 6.2, 63mM Sodium Citrate, 24-29% Ammonium Sulfate, hanging drop, vapor diffusion, temperature 295K