5QBM

Crystal structure of Endothiapepsin-NAT17-347151 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	45.439, 73.848, 53.425
Unit cell angles	90.00, 110.25, 90.00

Refinement procedure

Resolution	42.632 - 1.569
R-factor	0.1782
Rwork	0.177
R-free	0.20540
Structure solution method	Rigid Body
RMSD bond length	0.006
RMSD bond angle	1.048
Data scaling software	XSCALE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.632	42.632	1.660
High resolution limit [Å]	1.570	4.680	1.570
Rmerge	0.095	0.026	0.637
Rmeas	0.111	0.030	0.743
Total number of observations	173422
Number of reflections	46188	1787	7411
<I/σ(I)>	10.29	41.67	1.74
Completeness [%]	99.5	99.2	99.2
CC(1/2)	0.997	0.999	0.524

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