6SZ4

The glucuronoyl esterase OtCE15A H408A variant from Opitutus terrae in complex with, and covalently linked to, D-glucuronate

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	2019-05-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 1
Unit cell lengths	43.104, 44.150, 50.179
Unit cell angles	76.09, 66.23, 70.85

Refinement procedure

Resolution	45.560 - 1.750
R-factor	0.2189
Rwork	0.214
R-free	0.28360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gs0
RMSD bond length	0.011
RMSD bond angle	1.181
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]	45.560	1.812
High resolution limit [Å]	1.749	1.749
Rmerge	0.098	0.829
Rmeas	0.117	0.983
Rpim	0.062	0.523
Number of reflections	30662	2844
<I/σ(I)>	6.62	1.53
Completeness [%]	95.5	88.67
Redundancy	3.4	3.4
CC(1/2)	0.994	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Protein mixed 50/50 with reservoir solution of 0.2 M Ammonium formate None 20 % w/v PEG 3350