7QBO

Structure of the activation intermediate of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 43 21 2
Unit cell lengths	103.214, 103.214, 54.985
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.200 - 1.900
R-factor	0.1667
Rwork	0.164
R-free	0.21160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nxm
RMSD bond length	0.010
RMSD bond angle	1.503
Data reduction software	XDS
Data scaling software	XDS
Phasing software	BUCCANEER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.200	46.200	2.020
High resolution limit [Å]	1.900	5.670	1.900
Rmerge	0.111	0.050	0.630
Rmeas	0.118	0.054	0.677
Total number of observations	188744
Number of reflections	23911	1018	3763
<I/σ(I)>	13.34	32.6	2.86
Completeness [%]	99.8	99.5	99.3
Redundancy	7.894	7.182	7.494
CC(1/2)	0.998	0.998	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	10% PEG 8000, 20% ethylene glycol, 0.02 M sodium L-glutamate, 0.02 M DL-alanine, 0.02 M glycine, 0.02 M DL-lysine HCl, 0.02 M DL-serine, 0.1M MES/imidazole pH 6.5