4Y3S

Endothiapepsin in complex with fragment 266

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	2013-07-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	45.251, 73.046, 52.778
Unit cell angles	90.00, 109.50, 90.00

Refinement procedure

Resolution	19.779 - 1.100
R-factor	0.1245
Rwork	0.124
R-free	0.14050
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3pcw
RMSD bond length	0.006
RMSD bond angle	1.229
Data reduction software	XDS
Data scaling software	XDS
Refinement software	PHENIX (dev_1779)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.780	1.170
High resolution limit [Å]	1.100	1.100
Rmerge		0.482
Number of reflections	127054
<I/σ(I)>	20.5	2.7
Completeness [%]	97.0	93
Redundancy	3.6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	290	0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000, crystals obtained by streak-seeding