4DWO

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

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	35.696, 68.178, 96.645
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.161 - 1.500
R-factor	0.1781
Rwork	0.177
R-free	0.20180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3niw
RMSD bond length	0.016
RMSD bond angle	1.616
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.064	0.787
Number of reflections	38562
<I/σ(I)>	17.2	2.8
Completeness [%]	99.7	100
Redundancy	7	6.6

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% PEG3350, 100 mM Bis-Tris, pH 5.5, 3% TMAO, cryoprotectant: reservoir solution + 20% glycerol + 50 mM magnesium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 298K