8FBE

Crystal structure of OrfX1 from Clostridium botulinum E1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 32
Unit cell lengths	56.602, 56.602, 84.299
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.940 - 1.730
R-factor	0.1743
Rwork	0.172
R-free	0.21650
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.080
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.940	1.760
High resolution limit [Å]	1.730	1.730
Number of reflections	31471	1762
<I/σ(I)>	17.3
Completeness [%]	99.8
Redundancy	3.5
CC(1/2)	0.999	0.555

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291.15	25 % Polyethylene glycol (PEG) 3550 (Hampton Research), 0.2 M ammonium acetate and 0.1 M Bis-tris pH 5.5