5QB8

Crystal structure of Endothiapepsin-FRG080 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	45.061, 72.612, 52.291
Unit cell angles	90.00, 108.94, 90.00

Refinement procedure

Resolution	40.878 - 1.240
R-factor	0.1351
Rwork	0.135
R-free	0.16080
Structure solution method	Rigid Body
RMSD bond length	0.005
RMSD bond angle	1.045
Data scaling software	XSCALE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.622	42.622	1.310
High resolution limit [Å]	1.240	3.710	1.240
Rmerge	0.053	0.022	0.684
Rmeas	0.062	0.025	0.796
Total number of observations	332690
Number of reflections	86453	3410	13519
<I/σ(I)>	13.41	53.17	1.78
Completeness [%]	95.9	98.4	92.9
CC(1/2)	0.999	0.999	0.684

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