4FWB

Structure of Rhodococcus rhodochrous haloalkane dehalogenase mutant DhaA31 in complex with 1, 2, 3 - trichloropropane

Replaces:  3RLT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 1
Unit cell lengths	42.498, 44.395, 46.538
Unit cell angles	115.32, 97.70, 109.58

Refinement procedure

Resolution	10.000 - 1.260
R-factor	0.1359
Rwork	0.136
R-free	0.16550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fbw
RMSD bond length	0.012
RMSD bond angle	0.029
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	1.270
High resolution limit [Å]	1.260	1.260
Rmerge	0.033	0.061
<I/σ(I)>		17.6
Completeness [%]	92.4	82.7
Redundancy	2.4	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	277	100 mM MES sodium salt, 29% (w/v) peg 4000; 1,2,3-trichloropropane was added at room temperature, pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 277K