3ETN

Crystal structure of putative phosphosugar isomerase involved in capsule formation (YP_209877.1) from Bacteroides fragilis NCTC 9343 at 1.70 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-08-01
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97910,0.97849
Spacegroup name	P 21 21 21
Unit cell lengths	60.409, 114.267, 115.917
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.223 - 1.700
R-factor	0.173
Rwork	0.172
R-free	0.19700
Structure solution method	MAD
RMSD bond length	0.014
RMSD bond angle	1.446
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0053)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.223	29.223	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.103	0.039	0.819
Total number of observations		4398	29023
Number of reflections	88793
<I/σ(I)>	5.554	15	0.9
Completeness [%]	99.8	98.1	100
Redundancy	4.5	4	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	5.0% PEG-6000, 0.1M MES pH 6.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K