4IA5

Hydratase from Lactobacillus acidophilus - SeMet derivative (apo LAH)

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	CCD
Collection date	2008-12-19
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98140
Spacegroup name	P 21 21 2
Unit cell lengths	168.750, 78.970, 108.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.791 - 2.220
R-factor	0.2161
Rwork	0.214
R-free	0.25850
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.194
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.320
High resolution limit [Å]	2.220	17.000	2.220
Rmerge	0.045	0.029	0.187
Rmeas		0.034	0.252
Number of reflections	122663	279	9536
<I/σ(I)>	17.76	36.71	3.9
Completeness [%]	88.4	93.6	55.6
Redundancy	3.05

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9	298	37% MPD, 0.1M Hepes/KOH, 10mM Phenol, 3.6mM linoleic acid, pH 7.9, VAPOR DIFFUSION, SITTING DROP, temperature 298K