3OVZ

Cathepsin K in complex with a covalent inhibitor with a ketoamide warhead

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-02-12
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	55.741, 55.741, 128.916
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.160 - 2.020
R-factor	0.247
Rwork	0.244
R-free	0.30800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In-house cathepsin K structure
RMSD bond length	0.016
RMSD bond angle	1.785
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.740	2.090
High resolution limit [Å]	2.020	2.020
Rmerge		0.700
Number of reflections	14051
<I/σ(I)>		2
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1			298	0 mM NaAcetate pH=4.0, 0.3 M NaCl, 20% PEG4000, 0.2 M (NH4)2SO4, pH=2.9, 4% Methanol, Cryoprotectant composition:20% PEG4000, 0.1M (NH4)2SO4 pH=2.9, 4% Methanol, 20% PEG 400, pH 5, cocrystallization, hanging drop, temperature 398K