4FXQ

Full-length Certhrax toxin from Bacillus cereus in complex with Inhibitor P6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	77
Detector technology	CCD
Collection date	2011-07-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	61.310, 100.290, 191.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.503 - 1.960
R-factor	0.1894
Rwork	0.187
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Certhrax full-length
RMSD bond length	0.007
RMSD bond angle	1.012
Data reduction software	AutoProcess ((XDS)
Data scaling software	pointless (based automatic processing script))
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.503	2.030
High resolution limit [Å]	1.960	1.960
Number of reflections	84731
Completeness [%]	99.2	98

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	291	2.4 M sodium malonate, 10 mM HEPES, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 291K