6T0E

The glucuronoyl esterase OtCE15A S267A variant from Opitutus terrae in complex with benzyl D-glucuronoate and D-glucuronate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-09
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 21
Unit cell lengths	51.719, 87.611, 173.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.450 - 1.890
R-factor	0.1638
Rwork	0.162
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gs0
RMSD bond length	0.011
RMSD bond angle	1.121
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.15.2_3472)
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.450	1.960
High resolution limit [Å]	1.890	1.890
Rmerge	0.159
Rmeas	0.165
Rpim	0.044	0.621
Number of reflections	63514	5944
<I/σ(I)>	12.25	0.84
Completeness [%]	99.0	92
Redundancy	13.6	13.4
CC(1/2)	0.999	0.403

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	Enzyme mixed 50/50 with reservoir solution containing JCSG+ screen solution G4: 0.2 M Trimethylamine N-oxide, 0.1 M Tris pH 8.5, and 20 % w/v PEG 2000 MME