5QBF

Crystal structure of Endothiapepsin-FRG203 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	45.181, 73.002, 52.716
Unit cell angles	90.00, 109.25, 90.00

Refinement procedure

Resolution	28.127 - 1.268
R-factor	0.136
Rwork	0.136
R-free	0.16110
Structure solution method	Rigid Body
RMSD bond length	0.005
RMSD bond angle	1.056
Data scaling software	XSCALE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.655	42.655	1.340
High resolution limit [Å]	1.270	3.790	1.270
Rmerge	0.052	0.022	0.688
Rmeas	0.060	0.025	0.806
Total number of observations	315907
Number of reflections	84956	3257	13490
<I/σ(I)>	13.95	54.37	1.81
Completeness [%]	99.3	99.4	98.1
CC(1/2)	0.999	0.999	0.679

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