7QBL

Structure of cathepsin K in complex with the 3-cyano-3-aza-beta-amino acid inhibitor Gu2602

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-05
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.541870
Spacegroup name	P 21 21 2
Unit cell lengths	70.737, 78.753, 31.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.900 - 2.000
R-factor	0.2207
Rwork	0.217
R-free	0.28580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nxm
RMSD bond length	0.009
RMSD bond angle	1.594
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]	28.900	28.900	2.120
High resolution limit [Å]	2.000	5.910	2.000
Rmerge	0.078	0.029	0.592
Rmeas	0.089	0.032	0.674
Total number of observations	48700
Number of reflections	11829	491	1880
<I/σ(I)>	12.39	39.6	2.53
Completeness [%]	96.5	90.1	97.8
Redundancy	4.117	4.493	4.036
CC(1/2)	0.998	0.999	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	10% PEG 8000, 20% ethylene glycol, 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M trisodium citrate, 0.02 M sodium potassium L-tartrate, 0.02 M sodium oxamate, 0.1 M MES/imidazole pH 6.5