2WYN

Structure of family 37 trehalase from Escherichia coli in complex with a casuarine-6-O-a-D-glucoside analogue

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
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	94.349, 117.017, 203.565
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	101.530 - 2.100
R-factor	0.16173
Rwork	0.159
R-free	0.20918
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2jjb
RMSD bond length	0.014
RMSD bond angle	1.475
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.4.0077)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.130	0.510
Number of reflections	131010
<I/σ(I)>	13.9	3.9
Completeness [%]	100.0	100
Redundancy	6.7	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		3.5		11MG/ML PROTEIN, 2.0M AMMONIUM SULPHATE, 0.1M CITRATE BUFFER, PH 3.5, 10MM SARCOSINE.