5QBC

Crystal structure of Endothiapepsin-FRG164 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	45.267, 73.203, 52.916
Unit cell angles	90.00, 109.39, 90.00

Refinement procedure

Resolution	42.700 - 1.449
R-factor	0.1399
Rwork	0.139
R-free	0.16820
Structure solution method	Rigid Body
RMSD bond length	0.005
RMSD bond angle	1.009
Data scaling software	XSCALE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.700	42.700	1.540
High resolution limit [Å]	1.450	4.330	1.450
Rmerge	0.074	0.027	0.672
Rmeas	0.086	0.032	0.781
Total number of observations	213818
Number of reflections	57307	2219	9127
<I/σ(I)>	11.44	38.98	1.81
Completeness [%]	99.1	98.8	97.9
CC(1/2)	0.998	0.998	0.701

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