3NY6

Catalytic fragment of cholix toxin from vibrio cholerae in complex with inhibitor V30

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-2
Synchrotron site	MAX II
Beamline	I911-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-27
Detector	MAR CCD 165 mm
Wavelength(s)	1.03796
Spacegroup name	P 21 21 21
Unit cell lengths	35.489, 64.973, 86.603
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.310 - 1.680
R-factor	0.176
Rwork	0.174
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q6m
RMSD bond length	0.012
RMSD bond angle	1.363
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.720
High resolution limit [Å]	1.680	7.510	1.680
Rmerge	0.058	0.022	0.523
Number of reflections	23558	312	1695
<I/σ(I)>	19.59	46	3.7
Completeness [%]	99.8	95.4	99.9
Redundancy	5.6	4.6	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	15% PEG-8000, 0.02 M KH2PO4, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K