4WDR

Crystal structure of haloalkane dehalogenase LinB 140A+143L+177W+211L mutant (LinB86) from Sphingobium japonicum UT26

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-07-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.972386
Spacegroup name	H 3 2
Unit cell lengths	125.937, 125.937, 213.818
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.580 - 2.500
R-factor	0.1667
Rwork	0.165
R-free	0.19590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wdq
RMSD bond length	0.014
RMSD bond angle	1.602
Data reduction software	XDS
Data scaling software	SCALEPACK
Phasing software	MOLREP (11.1.03)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.650
High resolution limit [Å]	2.500	2.500
Rmerge		0.870
Number of reflections	22874
<I/σ(I)>	14.66	2.14
Completeness [%]	99.7	98.7
Redundancy	7.81

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1M MOPS, 0.1M HEPES; 0.3M MgCl2; 0.3M CaCl2; 20% PEG550MME; 10%PEG20K