3UMG

Crystal Structure of the Defluorinating L-2-Haloacid Dehalogenase Rha0230

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2006-08
Detector	ADSC QUANTUM 315
Wavelength(s)	0.980
Spacegroup name	P 21 21 21
Unit cell lengths	102.180, 148.650, 152.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.490 - 2.250
R-factor	0.215
Rwork	0.212
R-free	0.27200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.611
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.491		2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.069	0.016	0.468
Number of reflections	107063	1166	7912
<I/σ(I)>	19.61	68.73	3.88
Completeness [%]	96.8	84.1	98

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.6 M trisodium citrate, 0.1 M sodium HEPES, pH 7.5, cryoprotectant: reservoir solution + 16% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 298K