6SZO

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9891
Spacegroup name	P 1
Unit cell lengths	44.626, 46.138, 50.195
Unit cell angles	63.65, 86.79, 71.17

Refinement procedure

Resolution	44.740 - 2.200
R-factor	0.1594
Rwork	0.154
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gs0
RMSD bond length	0.012
RMSD bond angle	1.262
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]	44.740	2.277
High resolution limit [Å]	2.198	2.198
Rmerge	0.081	0.480
Rmeas	0.101	0.594
Rpim	0.058	0.345
Number of reflections	16711	1620
<I/σ(I)>	8.66	2
Completeness [%]	97.0	94.62
Redundancy	2.7	2
CC(1/2)	0.996	0.747

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Enzyme mixed 50/50 with reservoir solution containing Morpheus screen solution E8: 0.12 M Ethylene glycols (0.3M Diethylene glycol; 0.3M Triethylene glycol; 0.3M Tetraethylene glycol; 0.3M Pentaethylene glycol), 0.1 M Buffer System 2 pH 7.5 (Sodium HEPES; MOPS), and 50 % v/v Precipitant Mix 4 (25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350)