5QBL

Crystal structure of Endothiapepsin-NAT17-347147 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	45.479, 73.724, 53.340
Unit cell angles	90.00, 110.23, 90.00

Refinement procedure

Resolution	42.674 - 1.619
R-factor	0.164
Rwork	0.162
R-free	0.19730
Structure solution method	Rigid Body
RMSD bond length	0.006
RMSD bond angle	1.020
Data scaling software	XSCALE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.674	42.674	1.720
High resolution limit [Å]	1.620	4.830	1.620
Rmerge	0.117	0.051	0.662
Rmeas	0.136	0.060	0.771
Total number of observations	158666
Number of reflections	41961	1618	6715
<I/σ(I)>	7.88	24.21	1.6
Completeness [%]	99.6	98.5	99.3
CC(1/2)	0.995	0.995	0.569

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