4WDQ

Crystal structure of haloalkane dehalogenase LinB32 mutant (L177W) from Sphingobium japonicum UT26

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-19
Detector	MAR CCD 165 mm
Wavelength(s)	0.8123
Spacegroup name	P 21 21 21
Unit cell lengths	46.729, 68.490, 81.055
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.490 - 1.580
R-factor	0.1619
Rwork	0.160
R-free	0.20570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cv2
RMSD bond length	0.012
RMSD bond angle	1.399
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP (6.0)
Refinement software	REFMAC (5.3.0037)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.570	3.380	1.570
Rmerge	0.094	0.063	0.285
Total number of observations	251483
Number of reflections	36500
<I/σ(I)>	6.5
Completeness [%]	98.3	98.1	85.2
Redundancy	6.9	6.7	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	295	0.1M MES; 0.2M MgCl2; 25% PEG3350