3KW9

X-ray structure of Cathepsin K covalently bound to a triazine ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2003-06-01
Detector	MAR CCD 165 mm
Wavelength(s)	0.931
Spacegroup name	P 43 21 2
Unit cell lengths	55.391, 55.391, 128.719
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.800
R-factor	0.233
Rwork	0.230
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.237
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.083	0.983
Number of reflections	35772
<I/σ(I)>	7.4	2.6
Completeness [%]	99.9	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	2.9	298	30% PEG4000, 0.2M Ammoniumsulphate pH2.9 cryoprotectant: crystallisation solution + 10% PEG4000 , VAPOR DIFFUSION, HANGING DROP, temperature 298.0K