5QBS

Crystal structure of Endothiapepsin-NAT17-346976 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	45.356, 73.676, 53.207
Unit cell angles	90.00, 110.00, 90.00

Refinement procedure

Resolution	42.620 - 1.528
R-factor	0.1609
Rwork	0.159
R-free	0.21460
Structure solution method	Rigid Body
RMSD bond length	0.006
RMSD bond angle	0.988
Data scaling software	XSCALE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.621	42.621	1.620
High resolution limit [Å]	1.530	4.560	1.530
Rmerge	0.119	0.035	0.646
Rmeas	0.139	0.040	0.753
Total number of observations	184806
Number of reflections	49550	1911	7926
<I/σ(I)>	8.62	34.41	1.78
Completeness [%]	99.4	99.1	98.2
CC(1/2)	0.996	0.998	0.434

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