2G6D

Human cathepsin S mutant with vinyl sulfone inhibitor CRA-14009

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	280
Detector technology	IMAGE PLATE
Collection date	2000-03-15
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	I 2 2 2
Unit cell lengths	79.470, 85.890, 116.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.080 - 2.500
R-factor	0.195
Rwork	0.192
R-free	0.22700
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.196	0.866
Number of reflections	11532	1178
<I/σ(I)>	5.2
Completeness [%]	81.7	85.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.5	280	Under typical crystallization conditions the reservoir contained 80 mM ammonium sulfate and 12% (w/v) polyethylene glycol 8000. This was allowed to equilibrate with a hanging drop containing 2 microliters of the reservoir solution and 2 microliters of a 10 mg/mL protein solution in 25 mM sodium acetate (pH 4.5)., VAPOR DIFFUSION, temperature 280.0K