3SA8

Crystal structure of wild-type HIV-1 protease in complex with KB83

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	50.731, 57.739, 61.769
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.200 - 1.500
R-factor	0.1652
Rwork	0.164
R-free	0.19330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f7a
RMSD bond length	0.009
RMSD bond angle	1.493
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	0.048	0.030	0.293
Number of reflections	28764
<I/σ(I)>	13.3
Completeness [%]	97.0	95.4	95.4
Redundancy	6.4	5.9	6.6

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