6XY9

Crystal structure of haloalkane dehalogenase DbeA-M1 loop variant from Bradyrhizobium elkanii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-01-16
Detector	MAR555 FLAT PANEL
Wavelength(s)	0.918
Spacegroup name	C 1 2 1
Unit cell lengths	133.750, 75.130, 77.600
Unit cell angles	90.00, 91.90, 90.00

Refinement procedure

Resolution	19.600 - 2.200
R-factor	0.1779
Rwork	0.175
R-free	0.23540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k2a
RMSD bond length	0.019
RMSD bond angle	1.878
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.600	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.138	0.515
Number of reflections	38810	6037
<I/σ(I)>	11.76	3.35
Completeness [%]	98.6
Redundancy	3.74
CC(1/2)	0.860	0.628

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	25% PEG 4000, 130 mM calcium acetate