9HUC

The glucuronyl esterase OtCE15A from Opitutus terrae in complex with a heptasaccharide

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	2022-09-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03285
Spacegroup name	P 21 21 21
Unit cell lengths	50.770, 65.430, 118.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.599 - 2.403
Rwork	0.168
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.343
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.600	2.470
High resolution limit [Å]	2.400	2.400
Rmeas	0.184	0.718
Number of reflections	14772	898
<I/σ(I)>	11.15	2.42
Completeness [%]	92.3	78
Redundancy	4.567	3.59
CC(1/2)	0.993	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	OtCE15A mixed 3:1 with reservoir containing 0.10 M Carboxylic acids (0.2M Sodium formate; 0.2M Ammonium acetate; 0.2M Sodium citrate tribasic dihydrate; 0.2M Potassium sodium tartrate tetrahydrate; 0.2M Sodium oxamate), 0.1 M Buffer system 1, pH 6.5 (Imidazole; MES monohydrate (acid)), 37.50 % v/v, Precipitant Mix 4 (25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350). Solid oligosaccharide added to the drop and soaked for 15 min.