6RV9

Crystal Structure of Glucuronoyl Esterase from Cerrena unicolor inactive S270A variant in complex with the aldouronic acid XUXXR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99987
Spacegroup name	P 41 21 2
Unit cell lengths	84.481, 84.481, 261.732
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.497 - 1.640
R-factor	0.187
Rwork	0.186
R-free	0.20980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rtv
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.290	49.290	1.670
High resolution limit [Å]	1.640	8.980	1.640
Rmerge	0.074	0.030	0.950
Rmeas	0.079	0.032	1.025
Rpim	0.028	0.012	0.377
Total number of observations	928607	6157	39751
Number of reflections	116474	845	5644
<I/σ(I)>	14.1	47.9	1.8
Completeness [%]	99.7	98.1	99.3
Redundancy	8	7.3	7
CC(1/2)	0.999	0.999	0.603

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M phosphate-citrate pH 4.2, 0.2 M KCl, 20% w/v PEG8000