4OUI

Structure of Vibrio cholerae chitin de-N-acetylase in complex with TRIACETYLCHITOTRIOSE (CTO)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-02-13
Detector	PSI PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	64.100, 98.940, 154.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.320 - 2.170
R-factor	0.1636
Rwork	0.161
R-free	0.21360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nz4
RMSD bond length	0.022
RMSD bond angle	1.378
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]	83.320	2.230
High resolution limit [Å]	2.170	2.170
Rmerge	0.122	0.479
Number of reflections	52387
<I/σ(I)>	12.7	2.2
Completeness [%]	99.1	92.8
Redundancy	5.9	3.2

Crystallization Conditions

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