6SYV

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-06
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.873127
Spacegroup name	P 1
Unit cell lengths	43.507, 44.497, 50.367
Unit cell angles	76.43, 66.96, 70.22

Refinement procedure

Resolution	36.220 - 1.120
R-factor	0.1634
Rwork	0.162
R-free	0.18160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gs0
RMSD bond length	0.009
RMSD bond angle	1.186
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]	36.220	1.160
High resolution limit [Å]	1.120	1.120
Rmerge	0.088	1.044
Rmeas	0.105	1.255
Rpim	0.056	0.686
Number of reflections	102117	4777
<I/σ(I)>	6.12	0.76
Completeness [%]	81.7	38.26
Redundancy	3.3	3.2
CC(1/2)	0.995	0.452

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	Enzyme mixed 50/50 with reservoir solution containing Morpheus screen solution G12: 0.1 M Carboxylic acids (0.2M Sodium formate; 0.2M Ammonium acetate; 0.2M Sodium citrate tribasic dihydrate; 0.2M Sodium potassium tartrate tetrahydrate; 0.2M Sodium oxamate), 0.1 M Buffer System 3 pH 8.5 (Tris; BICINE), and 50 % v/v Precipitant Mix 4 (25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350).