3WZ6

Endothiapepsin in complex with Gewald reaction-derived inhibitor (5)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-10-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 1 21 1
Unit cell lengths	45.420, 72.990, 53.180
Unit cell angles	90.00, 110.09, 90.00

Refinement procedure

Resolution	42.657 - 1.404
R-factor	0.143
Rwork	0.143
R-free	0.16330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oew
RMSD bond length	0.005
RMSD bond angle	1.089
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.600
High resolution limit [Å]	1.400	1.400
Rmerge		0.646
Number of reflections	62145
<I/σ(I)>		3
Completeness [%]	97.7	93.2
Redundancy		7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	ammonium acetate, PEG4000, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 291K