5H03

Crystal structure of an ADP-ribosylating toxin BECa from C. perfringens

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-06-05
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	69.847, 94.002, 121.059
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.123 - 1.890
R-factor	0.2123
Rwork	0.209
R-free	0.25770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gir
RMSD bond length	0.009
RMSD bond angle	1.039
Data reduction software	CrystalClear
Data scaling software	d*TREK (8.0SSI)
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.120	37.120	1.960
High resolution limit [Å]	1.890	4.070	1.890
Rmerge	0.095	0.039	0.426
Number of reflections	31752
<I/σ(I)>	13	39.9	4.2
Completeness [%]	98.4	98.2	88.1
Redundancy	9.54	9.88	6.08

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.8	293	100 mM Tris-HC, 450 mM magunesium chloride, 23% PEG4000