3KX1

Cathepsin K in complex with a 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	2005-03-15
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	P 43 21 2
Unit cell lengths	56.069, 56.069, 128.829
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.030 - 1.510
R-factor	0.24256
Rwork	0.239
R-free	0.30616
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house cathepsin K structure
RMSD bond length	0.015
RMSD bond angle	1.508
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.890	1.560
High resolution limit [Å]	1.510	1.510
Rmerge	0.101	0.101
Number of reflections	23303
<I/σ(I)>	6.7	0.7
Completeness [%]	70.3	9.2
Redundancy	2.79	1.13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	2.9		34% PEG 4000, 0.2M ammonium sulphate pH 2.9, 4% methanol , VAPOR DIFFUSION, HANGING DROP