5QBN

Crystal structure of Endothiapepsin-NAT14-350193 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	45.364, 73.072, 52.847
Unit cell angles	90.00, 109.24, 90.00

Refinement procedure

Resolution	42.831 - 1.403
R-factor	0.1283
Rwork	0.127
R-free	0.17260
Structure solution method	Rigid Body
RMSD bond length	0.007
RMSD bond angle	1.183
Data scaling software	XSCALE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.831	42.831	1.490
High resolution limit [Å]	1.400	4.190	1.400
Rmerge	0.063	0.021	0.510
Rmeas	0.074	0.024	0.614
Total number of observations	226517
Number of reflections	61916	2441	8690
<I/σ(I)>	12.61	52.01	1.94
Completeness [%]	97.3	99.2	84.9
CC(1/2)	0.999	0.999	0.586

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