5QBK

Crystal structure of Endothiapepsin-NAT17-347144 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	45.448, 73.991, 53.717
Unit cell angles	90.00, 110.60, 90.00

Refinement procedure

Resolution	40.189 - 1.279
R-factor	0.1477
Rwork	0.147
R-free	0.17890
Structure solution method	Rigid Body
RMSD bond length	0.007
RMSD bond angle	1.211
Data scaling software	XSCALE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.190	40.190	1.360
High resolution limit [Å]	1.280	3.820	1.280
Rmerge	0.073	0.020	0.713
Rmeas	0.085	0.024	0.829
Total number of observations	321210
Number of reflections	85426	3273	13621
<I/σ(I)>	10.83	52.6	1.65
Completeness [%]	99.5	99.2	98.6
CC(1/2)	0.999	0.999	0.508

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