6T9M

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 I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-01
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	45.894, 54.899, 80.311
Unit cell angles	90.00, 101.04, 90.00

Refinement procedure

Resolution	45.090 - 1.300
Rwork	0.105
R-free	0.13330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	xxx
RMSD bond length	0.020
RMSD bond angle	2.471
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.210	1.320
High resolution limit [Å]	1.300	1.300
Rmeas	0.058	0.310
Number of reflections	94650	4564
<I/σ(I)>	18	6.5
Completeness [%]	97.9	96.1
Redundancy	4.6	4.7
CC(1/2)	0.997	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	Well solution: 200 mM ammonium phosphate, 22.5% PEG 3350 Protein solution: 20 mM Tris-HCl, pH 8.0, 150 mM NaCl Drop: 3 microlitre (1 microlitre protein plus 2 microlitre reservoir solution)