3KWZ

Cathepsin K in complex with a non-selective 2-cyano-pyrimidine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Detector technology	CCD
Collection date	2005-12-12
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	P 43 21 2
Unit cell lengths	55.814, 55.814, 129.115
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.220 - 1.490
R-factor	0.23863
Rwork	0.236
R-free	0.29878
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In-house cathepsin K structure
RMSD bond length	0.021
RMSD bond angle	1.852
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.230	1.540
High resolution limit [Å]	1.490	1.490
Rmerge	0.132	0.132
Number of reflections	28061
<I/σ(I)>	8	0.7
Completeness [%]	81.8	19.7
Redundancy	10.26	1.78

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.4		26% PEG 4000, 0.1M Tris, 0.2M LiSO4, 15% PEG 400, pH 8.4, VAPOR DIFFUSION, HANGING DROP