5QBG

Crystal structure of Endothiapepsin-FRG245 complex

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	2014-12-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	P 1 21 1
Unit cell lengths	45.062, 73.214, 52.664
Unit cell angles	90.00, 108.87, 90.00

Refinement procedure

Resolution	41.196 - 1.697
R-factor	0.1605
Rwork	0.160
R-free	0.19220
Structure solution method	Rigid Body
RMSD bond length	0.006
RMSD bond angle	0.984
Data scaling software	XSCALE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.640	42.640	1.800
High resolution limit [Å]	1.700	5.060	1.700
Rmerge	0.104	0.032	0.763
Rmeas	0.122	0.038	0.891
Total number of observations	133843
Number of reflections	35643	1391	5643
<I/σ(I)>	9.91	32.25	1.68
Completeness [%]	99.3	99.2	97.8
CC(1/2)	0.996	0.998	0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000; crystals obtained by streak-seeding