4OBZ

Structure of Cathepsin D with inhibitor 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-08-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9999
Spacegroup name	P 21 21 21
Unit cell lengths	230.340, 42.454, 73.216
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.260 - 2.900
R-factor	0.1788
Rwork	0.177
R-free	0.23250
RMSD bond length	0.010
RMSD bond angle	1.240
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	115.170	3.070
High resolution limit [Å]	2.900	2.900
Rmerge	0.113	0.478
Number of reflections	16536
<I/σ(I)>	5.7	2.96
Completeness [%]	99.0	95.5
Redundancy	5.9	5.04

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	298	35% PEG2000, 0.1 M KCl, 0.1 M KSCN, pH 5.5, VAPOR DIFFUSION, temperature 298K