7ZR3

STRUCTURE OF ESTER-HYDROLASE EH0 FROM THE METAGENOME OF SORGHUM BICOLOR RHIZOSPHERE FROM THE HENFAES RESEARCH CENTRE (GWYNEDD, WALES)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.07218
Spacegroup name	P 21 21 21
Unit cell lengths	63.958, 116.666, 128.557
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.360 - 2.010
R-factor	0.1732
Rwork	0.172
R-free	0.20190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ypv
RMSD bond length	0.010
RMSD bond angle	1.484
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	MOLREP (11.5.02)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.360	2.060
High resolution limit [Å]	2.010	2.010
Rmerge	0.075	0.677
Rpim	0.024	0.219
Number of reflections	64849	4496
<I/σ(I)>	16.6	3.6
Completeness [%]	100.0	100
Redundancy	10.4	10.6
CC(1/2)	0.998	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	11% PEG8000, 100mM Bis-Tris pH 5.5, 100mM ammonium acetate