2R9M

Cathepsin S complexed with Compound 15

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 41 2 2
Unit cell lengths	85.273, 85.273, 150.331
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.970
Rwork	0.175
R-free	0.20800
Starting model (for MR)	1ms6
RMSD bond length	0.011
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (98.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.970
Number of reflections	38822
Completeness [%]	97.0
Redundancy	14.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	100mM NaOAc, 18-35% PEG MME (500-8000), 2 M (NH4)2SO4 with or without 15% glycerol, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K