5TUN

Crystal structure of uninhibited human Cathepsin K at 1.62 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	32.080, 66.640, 93.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.121 - 1.620
R-factor	0.1541
Rwork	0.152
R-free	0.19450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1atk
RMSD bond length	0.006
RMSD bond angle	0.925
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	SCALA (3.3.6)
Phasing software	PHASER (1.3.1)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.240	1.710
High resolution limit [Å]	1.620	1.620
Rmerge	0.196	0.582
Number of reflections	26167
<I/σ(I)>	6.2	2.5
Completeness [%]	99.7	99.5
Redundancy	4.6	4.5
CC(1/2)	0.969	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	294.15	20% polyethylene glycol (PEG) 8000, 0.1 M phosphate/citrate pH 4.2 and 0.2 M sodium chloride