29LA

L-DOPA extradiol dioxygenase from Beta vulgaris in complex with 4-nitrocatechol

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	2024-12-08
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.9763
Spacegroup name	P 41 21 2
Unit cell lengths	88.810, 88.810, 94.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.690 - 1.130
R-factor	0.1258
Rwork	0.126
R-free	0.14270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.003
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.220	1.200
High resolution limit [Å]	1.130	1.130
Rmeas	0.065	2.737
Number of reflections	140641	22468
<I/σ(I)>	23.7	1
Completeness [%]	100.0	99.9
Redundancy	24.7	17.3
CC(1/2)	1.000	0.421

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M magnesium chloride, 0.1 M potassium chloride, 0.1 M PIPES 7.0, 20% PEG Smear Medium