5H04

Crystal structure of an ADP-ribosylating toxin BECa of a novel binary enterotoxin of C. perfringens with NADH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-28
Detector	RIGAKU SATURN A200
Wavelength(s)	1.0000
Spacegroup name	I 2 2 2
Unit cell lengths	70.337, 102.815, 125.033
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.651 - 1.825
R-factor	0.1808
Rwork	0.179
R-free	0.21770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5h03
RMSD bond length	0.007
RMSD bond angle	0.827
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.820	4.940	1.820
Rmerge	0.073	0.048	0.377
Number of reflections	40199
<I/σ(I)>	19.6
Completeness [%]	99.8	98.2	100
Redundancy	7	6.8	7.3
CC(1/2)		0.996	0.967

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.8	293	100 mM Tris-HCl, 450 mM Magunesium chloride, 23% PEG 4000