7QBN

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-28
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.5419
Spacegroup name	P 21 21 2
Unit cell lengths	75.009, 76.200, 32.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.500 - 1.550
R-factor	0.1439
Rwork	0.143
R-free	0.16650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nxm
RMSD bond length	0.012
RMSD bond angle	1.647
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.500	37.500	1.640
High resolution limit [Å]	1.550	4.610	1.550
Rmerge	0.085	0.038	0.387
Rmeas	0.092	0.041	0.431
Total number of observations	153974
Number of reflections	23646	1177	1843
<I/σ(I)>	19.43	42.55	4.39
Completeness [%]	83.4	98.4	41
Redundancy	6.512	6.449	4.666
CC(1/2)	0.998	0.999	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	12.5% PEG 1000, 12.5% PEG 3350, 12.5% MPD, 0.03 M sodium nitrate, 0.03 M disodium hydrogen phosphate, 0.03 M ammonium sulfate, 0.1 M MES/imidazole pH 6.5