3OVX

Cathepsin S in complex with a covalent inhibitor with an aldehyde warhead

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Detector technology	CCD
Collection date	2008-03-19
Detector	RAXIS-IV++
Spacegroup name	P 41 2 2
Unit cell lengths	85.545, 85.545, 150.571
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.380 - 1.490
R-factor	0.20168
Rwork	0.200
R-free	0.22614
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In-house cathepsin S structure
RMSD bond length	0.011
RMSD bond angle	1.195
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	74.380
High resolution limit [Å]	1.490
Rmerge	0.082
Number of reflections	83072
Completeness [%]	89.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	soaking cat S crystals	5	298	Composition of crystallisation solution (including components from protein prep) 50 mM NaAcetate; 0.25 M NaCl; 4 mM MMTS: 26% PEG 4K; 0.1 M NaCitrate pH=5.0; 0,2 M (NH4)2SO4; 10 mM DMSO; 10 mM DTT Crystallisation method and temperature Hanging drop; RT Cryoprotectant composition 30% PEG 4K, 0.1 M NaCitrate pH=5.0; 0.2 M (NH4)2SO4; 15% PEG 400 (+ 10% compound) , soaking cat S crystals, temperature 298K