3HFT

Crystal structure of a putative polysaccharide deacetylase involved in o-antigen biosynthesis (wbms, bb0128) from bordetella bronchiseptica at 1.90 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-07
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91162,0.97985,0.97968
Spacegroup name	P 41 21 2
Unit cell lengths	74.724, 74.724, 142.692
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.566 - 1.900
R-factor	0.163
Rwork	0.162
R-free	0.18400
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.437
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]	29.566	29.570	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.085	0.042	0.902
Rmeas	0.091	0.046	0.971
Total number of observations	236428	2527	17369
Number of reflections	32707
<I/σ(I)>	15.5	36.6	2.1
Completeness [%]	100.0	97.1	100
Redundancy	7.2	5.8	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	20.0000% MPD, 0.1M HEPES pH 7.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K