3EOF

Crystal structure of putative oxidoreductase (YP_213212.1) from Bacteroides fragilis NCTC 9343 at 1.99 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-08-07
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	69.370, 80.820, 101.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.760 - 1.990
R-factor	0.171
Rwork	0.169
R-free	0.22400
Structure solution method	SAD
RMSD bond length	0.018
RMSD bond angle	1.660
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.760	28.760	2.080
High resolution limit [Å]	1.990	4.320	2.010
Rmerge	0.107	0.044	0.657
Number of reflections	39369	7493	6247
<I/σ(I)>	7.12	18.5	1.6
Completeness [%]	96.8	97.4	84.7
Redundancy	4.84

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	10.0000% iso-Propanol, 20.0000% PEG-4000, 0.1M HEPES pH 7.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K