3Q9O

Full-length Cholix toxin from Vibrio cholerae in complex with NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-01-23
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	50.929, 89.083, 80.283
Unit cell angles	90.00, 95.11, 90.00

Refinement procedure

Resolution	19.931 - 1.793
R-factor	0.1651
Rwork	0.163
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q5t
RMSD bond length	0.013
RMSD bond angle	1.415
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.6_289)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.860
High resolution limit [Å]	1.793	3.870	1.800
Rmerge	0.070	0.040	0.476
Number of reflections	64910
<I/σ(I)>	12
Completeness [%]	97.4	99.8	81.6
Redundancy	3.6	3.7	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	23% PEG10000, 7.5% ethylene glycol, 0.1 M HEPES, VAPOR DIFFUSION, SITTING DROP, temperature 298K