4NZ3

Structure of Vibrio cholerae chitin de-N-acetylase in complex with DI(N-ACETYL-D-GLUCOSAMINE) (CBS) in P 21 21 21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-10-20
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	63.684, 98.142, 152.988
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.711 - 2.114
R-factor	0.153
Rwork	0.150
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ny2
RMSD bond length	0.014
RMSD bond angle	1.253
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.711	2.190
High resolution limit [Å]	2.110	2.110
Rmerge	0.136	0.474
Number of reflections	54749
<I/σ(I)>	7.77	2.82
Completeness [%]	96.9	86.28
Redundancy	4.3	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.1M Tris-HCl pH 8.5, 0.1M MgCl2, 17% (w/v) PEG 20000, VAPOR DIFFUSION, SITTING DROP, temperature 291K