4NZ4

Structure of Vibrio cholerae chitin de-N-acetylase in complex with 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE (NDG) and zinc ion

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)	1.75000
Spacegroup name	P 1 21 1
Unit cell lengths	61.478, 111.849, 69.043
Unit cell angles	90.00, 93.66, 90.00

Refinement procedure

Resolution	47.348 - 1.944
R-factor	0.1681
Rwork	0.166
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ny2
RMSD bond length	0.012
RMSD bond angle	1.335
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]	47.350	2.010
High resolution limit [Å]	1.940	1.940
Rmerge	0.105	0.492
Number of reflections	64954
<I/σ(I)>	7.07	2.02
Completeness [%]	96.9	94.9
Redundancy	2.83	3.17

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	80mM MES pH 6.5, 0.16M Ca(OAc)2, 14.4% PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 291K