3G68

CRYSTAL STRUCTURE OF A PUTATIVE PHOSPHOSUGAR ISOMERASE (CD3275) FROM CLOSTRIDIUM DIFFICILE 630 AT 1.80 A RESOLUTION

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-12
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97967, 0.94645
Spacegroup name	C 1 2 1
Unit cell lengths	130.525, 55.914, 103.031
Unit cell angles	90.00, 114.22, 90.00

Refinement procedure

Resolution	28.989 - 1.800
R-factor	0.161
Rwork	0.159
R-free	0.19400
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.567
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.989	28.989	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.105	0.072	0.247
Total number of observations		2569	3145
Number of reflections	55259
<I/σ(I)>	4.412	3	3
Completeness [%]	88.4	97.9	43.3
Redundancy	3.2	3.5	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277	NANODROP, 0.20M (NH4)2H Citrate, 20.0% PEG 3350, No Buffer pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K