6Z68

A novel metagenomic alpha/beta-fold esterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976246
Spacegroup name	P 21 2 21
Unit cell lengths	58.710, 77.190, 162.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.280 - 1.350
R-factor	0.1381
Rwork	0.138
R-free	0.18410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	xxxx
RMSD bond length	0.017
RMSD bond angle	2.006
Data reduction software	XDS
Data scaling software	XDS
Phasing software	Auto-Rickshaw
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.280	1.402
High resolution limit [Å]	1.350	1.353
Rmerge	0.057	0.488
Number of reflections	155980	10966
<I/σ(I)>	16.64
Completeness [%]	96.7
Redundancy	6.2
CC(1/2)	0.999	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		285	0.25 M magnesium chloride, 0.1 M Tris pH 8.5 and 35 % (w/v) PEG 4000 with 0.01 M TCEP