3CEW

Crystal structure of a cupin protein (BF4112) from Bacteroides fragilis. Northeast Structural Genomics Consortium target BfR205

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-26
Detector	MAR CCD 165 mm
Wavelength(s)	0.97900
Spacegroup name	P 21 21 21
Unit cell lengths	49.140, 87.834, 128.032
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.810 - 2.310
R-factor	0.217
Rwork	0.217
R-free	0.24600
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXD
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.074	0.134
Number of reflections	43936
<I/σ(I)>	30.36	13.38
Completeness [%]	94.3	100
Redundancy	7.5	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH UNDER OIL	6	277	Protein solution: 10 mM Tris-HCl pH 7.5, 100 mM Sodium chloride, 5 mM DTT. Precipitant solution: 100 mM MES pH 6.0, 20% PEG 4000, 100 mM Magnesium chloride, MICROBATCH UNDER OIL, temperature 277K