9GKW

Crystal Structure of Dimethoate hydrolase (DmhA) of Rhizorhabdus wittichii in complex with octanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979510
Spacegroup name	C 1 2 1
Unit cell lengths	131.616, 144.034, 92.959
Unit cell angles	90.00, 92.12, 90.00

Refinement procedure

Resolution	45.100 - 2.100
R-factor	0.1722
Rwork	0.169
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.987
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.640	2.230
High resolution limit [Å]	2.100	2.100
Rmeas	0.228	0.964
Number of reflections	85350	14336
<I/σ(I)>	8.26	2.12
Completeness [%]	84.7	88.2
Redundancy	4.6	4.47
CC(1/2)	0.988	0.646

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.2 M potassium fluoride pH 7.3 20% (w/v) PEG3350