4J28

Crystal structure of a gh29 alpha-l-fucosidase gh29 from bacteroides thetaiotaomicron in complex with a 5-membered iminocyclitol inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-12-12
Detector	PSI PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	68.728, 95.611, 96.988
Unit cell angles	90.00, 91.21, 90.00

Refinement procedure

Resolution	29.010 - 1.730
R-factor	0.1717
Rwork	0.171
R-free	0.19350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j27
RMSD bond length	0.015
RMSD bond angle	1.533
Data scaling software	SCALA (3.3.16)
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.013	29.013	1.820
High resolution limit [Å]	1.730	5.470	1.730
Rmerge		0.017	0.449
Total number of observations		13414	56453
Number of reflections	128218
<I/σ(I)>	12.8	34.9	1.7
Completeness [%]	98.3	97.4	94.5
Redundancy	3.2	3.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291.15	10.45% PEG 6K, 0.12M ammonium sulfate, 0.095M imidazole, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 291.15K