4OD9

Structure of Cathepsin D with inhibitor N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide

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	2011-04-01
Detector	PSI PILATUS 6M
Wavelength(s)	0.999
Spacegroup name	P 21 21 21
Unit cell lengths	42.480, 73.100, 234.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.000 - 1.900
R-factor	0.185
Rwork	0.183
R-free	0.21650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.700	2.010
High resolution limit [Å]	1.900	1.900
Rmerge	0.139	0.486
<I/σ(I)>		3.09
Completeness [%]	99.2	97.9
Redundancy	5.97

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	298	35% PEG2000, 0,1 M KCl, 0.1 M Na-Acetat (pH 5.5), VAPOR DIFFUSION, temperature 298K