4IA6

Hydratase from lactobacillus acidophilus in a ligand bound form (LA 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)	0.97977
Spacegroup name	P 21 21 2
Unit cell lengths	165.100, 77.740, 104.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.725 - 1.800
R-factor	0.1556
Rwork	0.154
R-free	0.19150
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.376
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.800	17.000	1.800
Rmerge	0.096	0.019	0.652
Rmeas		0.023	0.751
Number of reflections	122391	164	15622
<I/σ(I)>	13.87	46.51	2.36
Completeness [%]	97.6	86.8	84.1
Redundancy	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9	298	37-38% MPD, 0.1M Hepes/KOH, 20mM NaBr, pH 7.9, VAPOR DIFFUSION, SITTING DROP, temperature 298K