7O8B

Structure of haloalkane dehalogenase variant DhaA80 from Rhodococcus rhodochrous

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	50.889, 69.551, 83.916
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.150 - 1.750
R-factor	0.20908
Rwork	0.208
R-free	0.22440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f60
RMSD bond length	0.004
RMSD bond angle	1.071
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.150	1.792
High resolution limit [Å]	1.750	1.750
Rmeas		0.369
Number of reflections	29090	20
<I/σ(I)>	1.86
Completeness [%]	99.2
Redundancy	2
CC(1/2)	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.1M BisTris propane, 0.2M Sodium Fluoride,20% PEG3350, 50% w/v 1-Butyl-3-methylimidazolium methyl sulfate