5I1T

2.6 Angstrom Resolution Crystal Structure of Stage II Sporulation Protein D (SpoIID) from Clostridium difficile in Complex with Triacetylchitotriose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 31 2 1
Unit cell lengths	98.082, 98.082, 108.327
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.080 - 2.600
R-factor	0.15671
Rwork	0.155
R-free	0.19629
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB-4RWR
RMSD bond length	0.011
RMSD bond angle	1.477
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.067	0.608
Number of reflections	18969
<I/σ(I)>	30.8	4.1
Completeness [%]	99.9	100
Redundancy	8.8	9.3
CC(1/2)	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	291	Protein: 7.0 mg/ml, 0.5M Sodium chloride, 0.01M Tris-HCL (pH 7.2), 2mM NAG3, 1/100 Elostase; Screen: JCSG+ (B11), 1.6M tri-Sodium citrate pH 6.6