6QBG

Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 14

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	2015-07-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	C 2 2 21
Unit cell lengths	80.371, 94.141, 117.511
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.130 - 1.800
R-factor	0.1956
Rwork	0.194
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lyb
RMSD bond length	0.015
RMSD bond angle	1.833
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.130	61.130	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.118	0.024	1.324
Rmeas	0.138	0.028	1.549
Number of reflections	41221	524	2998
<I/σ(I)>	7.93	33.33	0.97
Completeness [%]	98.9	98.7	98.7
Redundancy	3.625	3.445	3.652
CC(1/2)	0.996	0.998	0.564

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	25% PEG 3350 0.2 M lithium sulphate 0.1 M Bis-Tris pH 5.5