3B12

Crystal Structure of the Fluoroacetate Dehalogenase D104 mutant from Burkholderia sp. FA1 in complex with fluoroacetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Detector technology	CCD
Collection date	2005-05-20
Detector	ADSC QUANTUM 210
Spacegroup name	P 21 21 21
Unit cell lengths	53.497, 85.065, 136.354
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.720 - 1.200
R-factor	0.1767
Rwork	0.176
R-free	0.18492
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1y37
RMSD bond length	0.006
RMSD bond angle	1.142
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.150
Number of reflections	219357
Completeness [%]	99.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	20%(w/v) PEG 8000, 100mM Tris-HCl buffer pH 8.5, 40mM MgCl2, 100mM fluoroacetate , VAPOR DIFFUSION, HANGING DROP, temperature 277K