5QBO

Crystal structure of Endothiapepsin-NAT17-347283 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	45.361, 72.842, 52.560
Unit cell angles	90.00, 109.35, 90.00

Refinement procedure

Resolution	40.992 - 1.123
R-factor	0.1241
Rwork	0.124
R-free	0.14660
Structure solution method	Rigid Body
RMSD bond length	0.006
RMSD bond angle	1.237
Data scaling software	XSCALE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.992	40.992	1.190
High resolution limit [Å]	1.120	3.360	1.120
Rmerge	0.046	0.016	0.599
Rmeas	0.053	0.018	0.704
Total number of observations	449507
Number of reflections	121970	4666	19427
<I/σ(I)>	14.8	69.48	1.96
Completeness [%]	99.4	99.2	98.2
CC(1/2)	1.000	0.999	0.708

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