3KI6

Catalytic fragment of Cholix toxin from Vibrio Cholerae in complex with inhibitor GP-L

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
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	40.349, 64.870, 78.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.970 - 1.540
R-factor	0.176
Rwork	0.174
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q6m
RMSD bond length	0.015
RMSD bond angle	1.601
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.600
High resolution limit [Å]	1.540	1.540
Rmerge	0.066	0.256
Number of reflections	31156
<I/σ(I)>	11.9	4.8
Completeness [%]	99.4	95
Redundancy	6.9	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	5% PEG-8000, 0.02 M KH2PO4, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K