6ASH

Crystal structure of human Cathepsin K with a non-active site inhibitor at 1.42 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-01-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	39.480, 60.400, 44.150
Unit cell angles	90.00, 95.12, 90.00

Refinement procedure

Resolution	39.320 - 1.423
R-factor	0.1173
Rwork	0.116
R-free	0.14630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x6h
RMSD bond length	0.014
RMSD bond angle	1.376
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (1.8.1_1168)
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.320	1.500
High resolution limit [Å]	1.420	1.420
Rmerge	0.042	0.071
Number of reflections	37046	5467
<I/σ(I)>	24.2	14.9
Completeness [%]	95.5	97.5
Redundancy	5.2	5.1
CC(1/2)	0.999	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	295	8% polyethylene glycol (PEG) 4000, 0.1 M sodium acetate