3GI5

Crystal structure of protease inhibitor, KB62 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	50.831, 58.342, 61.629
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.300 - 1.800
R-factor	0.171
Rwork	0.170
R-free	0.19400
RMSD bond length	0.008
RMSD bond angle	1.356
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	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.056	0.033	0.339
Number of reflections	17324
Completeness [%]	98.4	99.2	86.1
Redundancy	6	6.1	3.5

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