3O1G

Cathepsin K covalently bound to a 2-cyano pyrimidine inhibitor with a benzyl P3 group.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	298
Detector technology	CCD
Collection date	2007-12-07
Detector	ADSC QUANTUM 4
Wavelength(s)	0.93300
Spacegroup name	P 43 21 2
Unit cell lengths	62.504, 62.504, 113.478
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.000 - 1.650
R-factor	0.16995
Rwork	0.168
R-free	0.19849
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In house cathepsin K structure
RMSD bond length	0.010
RMSD bond angle	1.283
Data reduction software	CrystalClear
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	42.000
High resolution limit [Å]	1.650
Number of reflections	25977
Completeness [%]	100.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.4	298	Cocrystallization. Protein solution: 20 mM NaAcetate pH 4.0, 0.2 M NaCl. Crystallization condition: 32% PEG 4K, 0.1 M Tris pH 8.4, 0.2 M LiSO4, VAPOR DIFFUSION, HANGING DROP, temperature 298K