4X2C

Clostridium difficile Fic protein_0569 mutant S31A, E35A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-2
Synchrotron site	MAX II
Beamline	I911-2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-11
Detector	MAR CCD 165 mm
Wavelength(s)	1.03841
Spacegroup name	P 21 21 21
Unit cell lengths	52.370, 67.290, 139.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.100 - 1.800
R-factor	0.1823
Rwork	0.181
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cuc
RMSD bond length	0.008
RMSD bond angle	0.999
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.120		1.900
High resolution limit [Å]	1.800	10.000	1.800
Rmerge	0.070	0.022	0.881
Rmeas	0.077	0.024	0.957
Total number of observations	301559
Number of reflections	46011	240	6663
<I/σ(I)>	19.04	58.28	2.3
Completeness [%]	98.6	70.2	97.2
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M MgCl2-6xH2O 25.0 % (w/v) PEG 3350, 0.1 M HEPES pH 7.5