5QBT

Crystal structure of Endothiapepsin-NAT17-346985 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	45.282, 73.275, 53.035
Unit cell angles	90.00, 109.85, 90.00

Refinement procedure

Resolution	41.235 - 1.299
R-factor	0.1264
Rwork	0.125
R-free	0.16390
Structure solution method	Rigid Body
RMSD bond length	0.007
RMSD bond angle	1.236
Data scaling software	XSCALE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.591	42.591	1.380
High resolution limit [Å]	1.300	3.880	1.300
Rmerge	0.073	0.024	0.650
Rmeas	0.084	0.027	0.755
Total number of observations	300188
Number of reflections	76725	3020	12032
<I/σ(I)>	10.81	47.37	1.68
Completeness [%]	95.7	97.9	93.2
CC(1/2)	0.999	0.999	0.570

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