4DW8

Crystal structure of a haloacid dehalogenase-like hydrolase (Target EFI-900331) from Bacteroides thetaiotaomicron with bound Na crystal form I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-01
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	43.669, 73.133, 82.572
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.281 - 1.502
R-factor	0.1824
Rwork	0.181
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3niw
RMSD bond length	0.013
RMSD bond angle	1.455
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.056	0.025	0.449
Number of reflections	42541
<I/σ(I)>	15.9
Completeness [%]	99.0	88	99.4
Redundancy	6.5	6	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.75	298	protein solution: 10 mM HEPES, pH 7.8, 150 mM sodium chloride, 10% glycerol, 5 mM magnesium, reservoir solution: 20% PEG4000, 100 mM sodium acetate, pH 4.75, 200 mM ammonium acetate, 12% ethylene glycol, cryoprotectant: reservoir solution + 10% glycerol + 10% ethylene glycol + 200 mM magnesium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 298K