4NYU

Structure of Vibrio cholerae chitin de-N-acetylase in complex with acetate ion (ACT) in C 2 2 21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-06-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	85.528, 108.191, 93.858
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.868 - 2.030
R-factor	0.182
Rwork	0.179
R-free	0.22810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ny2
RMSD bond length	0.006
RMSD bond angle	0.671
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.100
High resolution limit [Å]	2.030	2.030
Rmerge	0.103	0.433
Number of reflections	27231
<I/σ(I)>	10.11	2.35
Completeness [%]	95.6	80.33
Redundancy	3.7	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1M sodium cacodylate, 0.2M Ca(OAc)2 and 18% (w/v) PEG 8000, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K