6RV7

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

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	84.781, 84.781, 260.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.327 - 1.730
R-factor	0.1669
Rwork	0.166
R-free	0.19400
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]	49.330	49.330	1.760
High resolution limit [Å]	1.730	9.480	1.730
Rmerge	0.119	0.039	1.276
Rmeas	0.129	0.042	1.377
Rpim	0.049	0.016	0.512
Total number of observations	686893	4348	34360
Number of reflections	99913	724	4830
<I/σ(I)>	10.3	37.7	1.5
Completeness [%]	99.9	98.4	100
Redundancy	6.9	6	7.1
CC(1/2)	0.998	0.999	0.625

Crystallization Conditions

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