4WOQ

Crystal Structures of CdNal from Clostridium difficile in complex with ketobutyric

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-23
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	81.875, 122.612, 122.186
Unit cell angles	90.00, 95.72, 90.00

Refinement procedure

Resolution	25.000 - 2.200
Rwork	0.184
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f74
Data reduction software	HKL-2000
Phasing software	MOLREP
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.280
High resolution limit [Å]	2.200	4.730	2.200
Rmerge	0.098	0.033	0.496
Rmeas	0.111	0.037	0.576
Rpim	0.051	0.017	0.287
Total number of observations	556743
Number of reflections	120931
<I/σ(I)>	7.4
Completeness [%]	99.8	99.7	98.4
Redundancy	4.6	4.7	3.7
CC(1/2)		0.999	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.2	298	NaAc, PEG 8000