3SA7

Crystal structure of wild-type HIV-1 protease in complex with AF55

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-ID-B
Synchrotron site	APS
Beamline	14-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-16
Detector	MAR CCD 165 mm
Spacegroup name	P 21 21 21
Unit cell lengths	50.922, 57.764, 61.649
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.150 - 1.500
R-factor	0.1987
Rwork	0.197
R-free	0.23170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f7a
RMSD bond length	0.008
RMSD bond angle	1.481
Data reduction software	DENZO
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	0.068	0.032	0.428
Number of reflections	29808
<I/σ(I)>	10.5
Completeness [%]	99.8	97.8	100
Redundancy	7	6.3	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	HANGING DROP, VAPOR DIFFUSION	6.2	295	24-29% ammonium sulfate, 63 mM sodium citrate, 126 mM phosphate buffer, pH 6.2, HANGING DROP, VAPOR DIFFUSION, temperature 295K