6TSB

Crystal structure of the Chitinase Domain of the Spore Coat Protein CotE from Clostridium difficile

This is a non-PDB format compatible entry.

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	2017-01-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9763
Spacegroup name	P 61 2 2
Unit cell lengths	82.076, 82.076, 325.883
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.373 - 2.100
Rwork	0.216
R-free	0.26740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6t9m
RMSD bond length	0.009
RMSD bond angle	1.640
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.410	2.170
High resolution limit [Å]	2.170	2.170
Number of reflections	35657	2551
<I/σ(I)>	9.5
Completeness [%]	100.0
Redundancy	18.3
CC(1/2)	1.000	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	Reservoir, 1 ml 0.1 M sodium malonate pH 5.5, 13% PEG 3,350 and 3 microlitres of pentaethylene glycol monooctyl ether (C8E5) Drops contained 2 microlitres of protein at 20 mg/ml in 50 mM Tris-HCl, pH 7.5, 500 mM NaCl, 10 mM imidazole, a 3 microlitres of reservoir solution.