5QB6

Crystal structure of Endothiapepsin-FRG062 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	45.345, 73.317, 52.820
Unit cell angles	90.00, 109.55, 90.00

Refinement procedure

Resolution	42.730 - 1.538
R-factor	0.133
Rwork	0.132
R-free	0.17100
Structure solution method	Rigid Body
RMSD bond length	0.005
RMSD bond angle	1.005
Data scaling software	XSCALE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.730	42.730	1.630
High resolution limit [Å]	1.540	4.590	1.540
Rmerge	0.064	0.026	0.653
Rmeas	0.075	0.030	0.757
Total number of observations	180466
Number of reflections	48129	1860	7669
<I/σ(I)>	13.54	44.19	1.83
Completeness [%]	99.4	99	98.2
CC(1/2)	0.999	0.999	0.692

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