2YJ2

CATHEPSIN L WITH A NITRILE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-02-05
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	45.883, 57.147, 75.599
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.590 - 1.150
R-factor	0.14705
Rwork	0.145
R-free	0.17855
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xu4
RMSD bond length	0.011
RMSD bond angle	1.360
Data reduction software	XDS
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	REFMAC (5.6.0093)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.220
High resolution limit [Å]	1.120	1.120
Rmerge	0.060	0.620
Number of reflections	74119
<I/σ(I)>	11	1.71
Completeness [%]	96.1	87.8
Redundancy	6.05	4.82

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		0.1M BIS-TRIS PH 6.5, 25 % PEG 3350