4Y3A

Endothiapepsin in complex with fragment 181

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	2013-04-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 1 21 1
Unit cell lengths	45.169, 72.992, 52.560
Unit cell angles	90.00, 109.11, 90.00

Refinement procedure

Resolution	42.680 - 1.170
R-factor	0.1119
Rwork	0.111
R-free	0.12940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pcw
RMSD bond length	0.006
RMSD bond angle	1.255
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_1779)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.680	1.240
High resolution limit [Å]	1.170	1.170
Rmerge		0.188
Number of reflections	102974
<I/σ(I)>	19.9	4.3
Completeness [%]	94.9	72.4
Redundancy	3.5	2.4

Crystallization Conditions

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