9BYU

Structure and stability of an apo thermophilic esterase that hydrolyzes polyhydroxybutyrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-18
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1
Spacegroup name	P 64
Unit cell lengths	88.585, 88.585, 49.817
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	76.720 - 1.750
R-factor	0.1458
Rwork	0.141
R-free	0.19320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.868
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.720	1.810
High resolution limit [Å]	1.750	1.750
Rmerge		0.153
Number of reflections	20114	819
<I/σ(I)>	18.03
Completeness [%]	89.0
Redundancy	7.2
CC(1/2)	0.998	0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298.15	120 mM MgCl2, 60 mM Tris, 14% PEG 4K