3UM9

Crystal Structure of the Defluorinating L-2-Haloacid Dehalogenase Bpro0530

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-11
Wavelength(s)	1.5418
Spacegroup name	P 65
Unit cell lengths	96.640, 96.640, 92.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.047 - 2.190
R-factor	0.1466
Rwork	0.144
R-free	0.19870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.880
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]	19.047		2.250
High resolution limit [Å]	2.190	9.810	2.190
Rmerge	0.061	0.015	0.429
Number of reflections	24866	257	1689
<I/σ(I)>	32.75	109.38	3.84
Completeness [%]	99.2	86.5	91.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	1 M lithium sulfate, 0.1 M Tris-HCl, pH 8.5, cryoprotectant: Paratone N, VAPOR DIFFUSION, HANGING DROP, temperature 298K