3SA5

Crystal structure of wild-type HIV-1 protease in complex with AF69

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	2009-12-17
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	50.635, 57.315, 61.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.060 - 1.650
R-factor	0.1767
Rwork	0.175
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f7a
RMSD bond length	0.009
RMSD bond angle	1.277
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	1.710
High resolution limit [Å]	1.650	3.550	1.650
Rmerge	0.063	0.039	0.353
Number of reflections	21989
<I/σ(I)>	11.4
Completeness [%]	99.6	97.1	99.9
Redundancy	6.7	6.4	6.8

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