4FNS

Crystal structure of GH36 alpha-galactosidase AgaA A355E from Geobacillus stearothermophilus in complex with 1-deoxygalactonojirimycin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-01
Detector	ADSC QUANTUM 4
Wavelength(s)	1.18
Spacegroup name	P 32 2 1
Unit cell lengths	150.300, 150.300, 233.360
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.197 - 2.600
R-factor	0.1767
Rwork	0.174
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 3MI6
RMSD bond length	0.002
RMSD bond angle	0.609
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.670
High resolution limit [Å]	2.600	2.600
Rmerge		0.310
Number of reflections	91886
<I/σ(I)>	11.35	3
Completeness [%]	97.5	96.7
Redundancy	2.1	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	292	20% PEG 3350, 0.2M Potassium nitrate, pH 6.8, VAPOR DIFFUSION, SITTING DROP, temperature 292K