9BLD

crystal structure of thermostable dienelactone hydrolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRIUS BEAMLINE MANACA
Synchrotron site	LNLS SIRIUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97718
Spacegroup name	P 21 21 21
Unit cell lengths	77.385, 87.298, 143.245
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.545 - 1.670
Rwork	0.164
R-free	0.18910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.602
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.545	1.699
High resolution limit [Å]	1.670	1.670
Rmerge	0.123	3.785
Rmeas	0.128	3.942
Rpim	0.035	1.095
Number of reflections	113000	5592
<I/σ(I)>	11.6	0.8
Completeness [%]	100.0	100
Redundancy	13.4	12.7
CC(1/2)	0.995	0.363

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M sodium formate, 0.1 M of bis-tris propane pH 7.5, and 20% w/v of PEG 3350