6RU1

Crystal Structure of Glucuronoyl Esterase from Cerrena unicolor inactive S270A variant in complex with the aldouronic acid Um4X

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 41 21 2
Unit cell lengths	84.240, 84.240, 260.815
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.120 - 1.390
R-factor	0.1632
Rwork	0.163
R-free	0.17680
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]	49.140	49.140	1.410
High resolution limit [Å]	1.390	7.610	1.390
Rmerge	0.099	0.032	1.002
Rmeas	0.107	0.034	1.078
Rpim	0.038	0.012	0.385
Total number of observations	1377160	9165	65963
Number of reflections	188224	1299	9124
<I/σ(I)>	11	39.7	1.8
Completeness [%]	99.6	95	98.7
Redundancy	7.3	7.1	7.2
CC(1/2)	0.998	0.999	0.692

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1 M HEPES pH 7, 0.1 M KCl, 25% w/v SOKALAN CP7