7NXL

Structure of human cathepsin K in complex with the acrylamide inhibitor Gu3110

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-08
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.541870
Spacegroup name	P 2 21 21
Unit cell lengths	32.366, 71.819, 80.771
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.226 - 1.800
R-factor	0.1764
Rwork	0.175
R-free	0.20940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1292114281
RMSD bond length	0.012
RMSD bond angle	1.656
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.390	1.840
High resolution limit [Å]	1.720	1.800
Rmerge	0.140	1.495
Rmeas	0.168
Rpim	0.093	0.941
Number of reflections	19606	977
<I/σ(I)>	20.94
Completeness [%]	93.0	95.3
Redundancy	5.6	3.6
CC(1/2)	0.996	0.469

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	Composition of reservoir solution was 0.1 M MES/imidazole buffer, containing: 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD 0.03 M of each NPS (a mix containing sodium nitrate, disodium hydrogen phosphate and ammonium sulfate) additives, pH 6.5. Morpheus C4 condition