3S5T

Crystal structure of a member of duf3298 family (BF2082) from bacteroides fragilis nctc 9343 at 2.30 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	2011-04-20
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97915,0.97892
Spacegroup name	P 65 2 2
Unit cell lengths	98.330, 98.330, 121.130
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.298 - 2.300
R-factor	0.1874
Rwork	0.186
R-free	0.20840
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.060
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	SHELX
Refinement software	BUSTER-TNT (2.8.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.298	29.298	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge		0.042	0.731
Total number of observations		1135	8333
Number of reflections	15972
<I/σ(I)>	16.1	13.3	1.1
Completeness [%]	99.9	93.6	100
Redundancy	7.1	5.3	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	293	10.0% 2-methyl-2,4-pentanediol, 0.2M lithium sulfate, 0.1M phosphate-citrate pH 4.2, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K