6PXF

Structure of human Cathepsin K with an ectosteric inhibitor at 1.85 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	2018-04-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	31.669, 67.680, 92.249
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.120 - 1.850
R-factor	0.1706
Rwork	0.170
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x6h
RMSD bond length	0.016
RMSD bond angle	1.479
Data reduction software	MOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHENIX (1.8.1_1168)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.125	1.950
High resolution limit [Å]	1.850	1.850
Rmerge	0.130	0.544
Number of reflections	17518	1701
<I/σ(I)>	9.9
Completeness [%]	99.1
Redundancy	6.3
CC(1/2)	0.996	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		295	0.04 M Potassium phosphate monobasic, 16% w/v PEG8000, 20% v/v glycerol