5TDI

Crystal structure of Cathepsin K with a covalently-linked inhibitor at 1.4 Angstrom resolution.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	45.249, 54.620, 80.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.162 - 1.400
R-factor	0.144
Rwork	0.143
R-free	0.17050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x6h
RMSD bond length	0.007
RMSD bond angle	1.018
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHENIX (1.8.1_1168)
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.162	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.132	0.370
Number of reflections	39625
<I/σ(I)>	8.1	3.7
Completeness [%]	99.3	99.4
Redundancy	5.4	5.6
CC(1/2)	0.986	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	0.05 M cadmium sulfate hydrate, 0.1 M HEPES pH 7.5, 1.0 M sodium acetate trihydrate