5QB7

Crystal structure of Endothiapepsin-FRG075 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	45.386, 73.378, 53.299
Unit cell angles	90.00, 109.80, 90.00

Refinement procedure

Resolution	42.703 - 1.500
R-factor	0.1483
Rwork	0.148
R-free	0.17930
Structure solution method	MR
RMSD bond length	0.005
RMSD bond angle	1.006
Data scaling software	XSCALE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.703	42.703	1.590
High resolution limit [Å]	1.500	4.480	1.500
Rmerge	0.092	0.030	0.813
Rmeas	0.108	0.035	0.949
Total number of observations	191704
Number of reflections	50671	2013	7893
<I/σ(I)>	10.3	35.49	1.7
Completeness [%]	96.2	98.4	93.5
CC(1/2)	0.997	0.998	0.601

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