4EGU

0.95A Resolution Structure of a Histidine Triad Protein from Clostridium difficile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	110
Detector technology	CCD
Collection date	2011-07-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.88567
Spacegroup name	P 21 21 21
Unit cell lengths	38.065, 65.848, 89.041
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 0.950
R-factor	0.1371
Rwork	0.136
R-free	0.15240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.577
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	50.000	0.980
High resolution limit [Å]	0.950	2.050	0.950
Rmerge	0.053	0.050	0.486
Number of reflections	139941
<I/σ(I)>	27.1	29.5	2.2
Completeness [%]	99.3	100	93.5
Redundancy	5.8	10.5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	25% PEG3350, 100mM Na Acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K