6GRW

Glucuronoyl Esterase from Opitutus terrae (Au derivative)

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	2017-08-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	43.693, 44.608, 50.558
Unit cell angles	76.57, 67.17, 70.65

Refinement procedure

Resolution	46.270 - 1.500
R-factor	0.1355
Rwork	0.135
R-free	0.15850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Structure under deposition
RMSD bond length	0.008
RMSD bond angle	1.093
Data reduction software	XDS (BUILT=20180126)
Data scaling software	XSCALE
Phasing software	PHENIX (1.13_2998)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.270	1.590
High resolution limit [Å]	1.500	1.500
Rmerge	0.042	0.314
Rmeas	0.050	0.370
Number of reflections	50802	7975
<I/σ(I)>	16.69	3.4
Completeness [%]	95.9	93.3
Redundancy	3.55	3.6
CC(1/2)	0.999	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293.15	Reservoir composition for crystal growth: 0.03M Magnesium chloride, 0.03 M calcium chloride, 0.05M imidazole, 0.05M MES, 10% v/v MPD, 10% w/v PEG 1000, 10% v/w PEG 3500P. Heavy atom derivatization: 1.2uL crystallization mother liquor containing 0.5mM KAu(CN)2 added to drop containing crystals. Drop size and composition: Sitting drops of 0.4ul were mixed in a protein:reservoir volume ratio of 1:1 using 45 mg/mL of OtCE15A in 20 mM TRIS pH 8.0