5QB9

Crystal structure of Endothiapepsin-FRG081 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	45.256, 72.895, 52.649
Unit cell angles	90.00, 109.11, 90.00

Refinement procedure

Resolution	42.761 - 1.478
R-factor	0.1388
Rwork	0.138
R-free	0.17780
Structure solution method	Rigid Body
RMSD bond length	0.005
RMSD bond angle	1.000
Data scaling software	XSCALE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.761	42.761	1.570
High resolution limit [Å]	1.480	4.410	1.480
Rmerge	0.066	0.025	0.611
Rmeas	0.077	0.029	0.717
Total number of observations	196256
Number of reflections	53378	2069	8463
<I/σ(I)>	12.8	43.74	1.91
Completeness [%]	98.7	99	97.2
CC(1/2)	0.998	0.998	0.724

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