7O3O

Structure of haloalkane dehalogenase mutant DhaA80(T148L, G171Q, A172V, C176F) from Rhodococcus rhodochrous with ionic liquid

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)	0.918
Spacegroup name	P 21 21 21
Unit cell lengths	52.315, 69.954, 83.816
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 1.250
R-factor	0.1261
Rwork	0.125
R-free	0.15280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f60
RMSD bond length	0.017
RMSD bond angle	2.072
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.380	1.282
High resolution limit [Å]	1.250	1.250
Rmeas		0.054
Number of reflections	82895	7209
<I/σ(I)>	23.46
Completeness [%]	99.2
Redundancy	3
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.1M BisTris propane pH6.5, 0.2M Sodium Fluoride, 20% PEG3350, 50% w/v 2-Hydroxyethylammonium acetate