3PET

Crystal structure of a putative adhesin (BF0245) from Bacteroides fragilis NCTC 9343 at 2.07 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	2010-07-22
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	38.590, 60.700, 205.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.392 - 2.070
R-factor	0.1775
Rwork	0.176
R-free	0.21020
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.220
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	BUSTER-TNT (BUSTER 2.8.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.392	45.392	2.140
High resolution limit [Å]	2.070	4.440	2.070
Rmerge	0.153	0.048	0.814
Number of reflections	30470	5776	5397
<I/σ(I)>	8.85	23.4	2.2
Completeness [%]	100.0	99.8	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.85	293	0.20M sodium chloride, 31.8% polyethylene glycol 300, 0.1M sodium acetate pH 3.85, NANODROP, temperature 293K, VAPOR DIFFUSION, SITTING DROP
2	VAPOR DIFFUSION, SITTING DROP	4.5	277	GNF2 E12: 0.20M sodium chloride, 40.0% polyethylene glycol 300, 0.1M sodium acetate pH 4.5, NANODROP, temperature 277K, VAPOR DIFFUSION, SITTING DROP