6SZ0

The glucuronoyl esterase OtCE15A H408A variant from Opitutus terrae

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	43.197, 44.204, 50.154
Unit cell angles	76.31, 65.70, 70.74

Refinement procedure

Resolution	45.390 - 1.740
R-factor	0.1459
Rwork	0.142
R-free	0.19210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gs0
RMSD bond length	0.009
RMSD bond angle	1.006
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]	45.390	1.800
High resolution limit [Å]	1.738	1.738
Rmerge	0.046	0.338
Rmeas	0.055	0.401
Rpim	0.029	0.213
Number of reflections	30758	2499
<I/σ(I)>	14.6	2.85
Completeness [%]	94.2	76.75
Redundancy	3.4	3.4
CC(1/2)	0.998	0.945

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 C12: 0.09 M NPS (0.3M Sodium nitrate, 0.3 Sodium phosphate dibasic, 0.3M Ammonium sulfate), 0.1 M Buffer System 3 pH 8.5 (Tris; BICINE), 50 % v/v Precipitant Mix 4 (25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350)