4R6I

AtxA protein, a virulence regulator from Bacillus anthracis.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	I 2 2 2
Unit cell lengths	130.460, 135.167, 180.908
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.930 - 2.650
R-factor	0.1986
Rwork	0.196
R-free	0.25200
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.434
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.930	50.000	2.700
High resolution limit [Å]	2.650	7.190	2.650
Rmerge	0.086	0.051	0.894
Rmeas		0.055	0.968
Rpim		0.022	0.367
Number of reflections	46330
<I/σ(I)>	10.9		2.17
Completeness [%]	99.7	95.3	99.9
Redundancy	6.6	5.9	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	3 M NaCL, 0.1 M Bis-Tris buffer, 0.2% N-dodecyl-beta-D-maltoside, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K