3GBE

Crystal structure of the isomaltulose synthase SmuA from Protaminobacter rubrum in complex with the inhibitor deoxynojirimycin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	2004-12-15
Detector	ADSC QUANTUM 4
Wavelength(s)	0.93
Spacegroup name	P 21 21 21
Unit cell lengths	60.900, 80.400, 135.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.710 - 1.700
R-factor	0.171
Rwork	0.171
R-free	0.19700
Structure solution method	Direct phasing/rigid body refinement
Starting model (for MR)	3gbd
RMSD bond length	0.010
RMSD bond angle	1.600
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.800
High resolution limit [Å]	1.700	1.700
Number of reflections	73893
<I/σ(I)>	13.9	5.34
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	0.2M tri-Li-citrate, 20% PEG3350, pH7, VAPOR DIFFUSION, SITTING DROP, temperature 290K