3DTO

Crystal structure of the metal-dependent HD domain-containing hydrolase BH2835 from Bacillus halodurans, Northeast Structural Genomics Consortium Target BhR130.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2007-08-19
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	97.564, 47.987, 111.159
Unit cell angles	90.00, 89.99, 90.00

Refinement procedure

Resolution	19.760 - 3.300
R-factor	0.248
Rwork	0.248
R-free	0.29200
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SnB (then SOLVE/RESOLVE)
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.420
High resolution limit [Å]	3.300	3.300
Rmerge	0.081	0.149
Number of reflections	22713
<I/σ(I)>	13.1	3
Completeness [%]	74.5	58.4
Redundancy	3.4	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	microbatch under oil	7	291	Protein solution: 10 mM Tris (pH 7.5), 100 mM sodium chloride, and 5 mM DTT. Reservoir solution: 0.1M mops (pH 7), 80% PEG 400, and 0.1M potassium acetate. , microbatch under oil, temperature 291K