3I4G

CRYSTAL STRUCTURE OF A SUSD-LIKE CARBOHYDRATE BINDING PROTEIN (BF0978) FROM BACTEROIDES FRAGILIS NCTC 9343 AT 1.35 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	2009-03-18
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97932,0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	47.685, 66.415, 162.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.223 - 1.350
R-factor	0.139
Rwork	0.138
R-free	0.15700
Structure solution method	MAD
RMSD bond length	0.014
RMSD bond angle	1.526
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]	29.223	29.223	1.400
High resolution limit [Å]	1.350	2.910	1.350
Rmerge	0.054	0.022	0.502
Number of reflections	112883	21179	20368
<I/σ(I)>	10.18	28.5	1.9
Completeness [%]	96.1	96.5	89.6
Redundancy	3.48

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	277	20.0000% iso-Propanol, 20.0000% PEG-4000, 0.1M Citrate pH 5.6, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K