6S06

Crystal structure of haloalkane dehalogenase LinB D147C+L177C mutant (LinB73) from Sphingobium japonicum UT26

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	44.724, 68.709, 80.614
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.150
Rwork	0.176
R-free	0.23020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cv2
RMSD bond length	0.013
RMSD bond angle	205.000
Data reduction software	XDS (January 10, 2014)
Data scaling software	XDS (January 10, 2014)
Phasing software	MOLREP (11.2.08)
Refinement software	SHELXL (Version 2014/7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.220
High resolution limit [Å]	1.150	1.150
Rmeas	0.069	0.670
Number of reflections	88614	13949
<I/σ(I)>	14.93
Completeness [%]	99.6	98.4
Redundancy	6.21

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.2 M magnesium chloride, 20% w/v PEG 3350