8Z91

Soil metagenomic-derived esterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 31 2 1
Unit cell lengths	87.749, 87.749, 172.194
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.680 - 1.730
R-factor	0.194
Rwork	0.192
R-free	0.23060
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.933
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (v1.0)
Refinement software	PHENIX (v1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.993	2.410
High resolution limit [Å]	1.727	1.727
Rmeas	0.100	0.100
Number of reflections	79430	1
<I/σ(I)>	1
Completeness [%]	98.0
Redundancy	1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION		320	0.1MHEPES (pH7.5), 2.0M ammonium sulfate, 2% polyethylene glycol 400; 2.0M ammonium sulfate, 5% (v/v) 2-propanol; 0.1M ammonium citrate, 0.2M potassium sodium tartrate, 2M ammonium sulfate; 0.1M MES (pH 6.5), 0.01M cobalt chloride, 1.8M ammonium sulfate