5FLK

Structure of haloalkane dehalogenase variant DhaA101

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-01
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 1
Unit cell lengths	42.660, 44.400, 46.260
Unit cell angles	115.26, 97.59, 109.52

Refinement procedure

Resolution	39.610 - 0.990
R-factor	0.11483
Rwork	0.114
R-free	0.12973
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e46
RMSD bond length	0.018
RMSD bond angle	2.177
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BALBES
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.610	1.020
High resolution limit [Å]	0.990	0.990
Rmerge	0.030	0.330
Number of reflections	107099
<I/σ(I)>	18.2	2.1
Completeness [%]	70.2	6.5
Redundancy	3.2	1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		PROTEIN WAS CRYSTALLIZED FROM 0.1 M MES/IMIDAZOLE PH 6.5, 10% (W/V) PEG 20000, 20% (V/V) PEG MME 500, 0.2 M DL-GLUTAMATIC ACID MONOHYDRATE, 0.02M DL-ALANINE, 0.02M GLYCINE, 0.02M DL-LYSINE MONOHYDROCHLORIDE AND 0.02M DL-SERINE