4Y3P

Endothiapepsin in complex with fragment 17

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	CCD
Collection date	2012-09-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.918410
Spacegroup name	P 1 21 1
Unit cell lengths	45.354, 72.720, 52.494
Unit cell angles	90.00, 108.99, 90.00

Refinement procedure

Resolution	42.886 - 1.550
R-factor	0.1196
Rwork	0.117
R-free	0.16070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pcw
RMSD bond length	0.008
RMSD bond angle	1.146
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1492)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.890	1.640
High resolution limit [Å]	1.550	1.550
Rmerge		0.508
Number of reflections	46729
<I/σ(I)>	17.08
Completeness [%]	98.9	94.5
Redundancy	4.19	4.14

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