6Z69

A novel metagenomic alpha/beta-fold esterase

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	2018-09-02
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	72.410, 86.700, 110.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.390 - 1.810
R-factor	0.153
Rwork	0.151
R-free	0.19220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6z68
RMSD bond length	0.010
RMSD bond angle	1.648
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.390	1.875
High resolution limit [Å]	1.810	1.811
Rmerge	0.117	0.555
Number of reflections	63348	6223
<I/σ(I)>	10.3
Completeness [%]	98.9
Redundancy	4.9
CC(1/2)	0.996	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		285	0.2 M magnesium chloride, 0.1 M Tris pH 8.5, 30 % (w/v) PEG 4000, 2 mM methyl 4-methylumbelliferyl hexylphosphat