4ZEA

Endothiapepsin in complex with fragment B91

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	2013-10-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 1 21 1
Unit cell lengths	45.268, 73.125, 52.700
Unit cell angles	90.00, 109.31, 90.00

Refinement procedure

Resolution	36.887 - 1.200
R-factor	0.1393
Rwork	0.138
R-free	0.16400
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	1.211
Data reduction software	XDS
Data scaling software	XDS
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.130	1.270
High resolution limit [Å]	1.200	1.200
Rmerge		0.620
Number of reflections	193347
<I/σ(I)>	8.06
Completeness [%]	96.7	95.6
Redundancy	1.93	1.85

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