29LE

L-DOPA extradiol dioxygenase from Beta vulgaris in complex with 6-nitro-L-DOPA

This is a non-PDB format compatible entry.

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	2024-09-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	46.400, 58.220, 53.350
Unit cell angles	90.00, 108.97, 90.00

Refinement procedure

Resolution	25.810 - 1.440
R-factor	0.1472
Rwork	0.146
R-free	0.17370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.877
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]	43.880	1.530
High resolution limit [Å]	1.440	1.440
Rmeas	0.057	1.626
Number of reflections	48169	7728
<I/σ(I)>	15.5	1.1
Completeness [%]	98.8
Redundancy	6.9	7
CC(1/2)	0.999	0.641

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	50 mM magnesium chloride, 0.2 M ammonium sulphate, 0.1 M MES pH 6.5, 25 % PEG 3350