3GI4

Crystal structure of protease inhibitor, KB60 in complex with wild type HIV-1 protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	200
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	50.809, 58.131, 61.568
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.230 - 1.850
R-factor	0.172
Rwork	0.169
R-free	0.22100
RMSD bond length	0.008
RMSD bond angle	1.403
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.060	0.026	0.319
Number of reflections	16121
Completeness [%]	99.7	99.4	97.4
Redundancy	6.6	6.6	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.2	298	126 mM sodium phosphate pH 6.2, 63 mM sodium citrate, 24-29% ammonium sulphate, vapor diffusion, temperature 298K