29LB

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	2024-12-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 41 21 2
Unit cell lengths	88.970, 88.970, 94.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.430 - 1.740
R-factor	0.1613
Rwork	0.160
R-free	0.18780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.966
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]	47.360	1.840
High resolution limit [Å]	1.740	1.740
Rmeas	0.127	3.504
Number of reflections	39704	6277
<I/σ(I)>	19.6	1.1
Completeness [%]	99.9	99.6
Redundancy	26.3	25.7
CC(1/2)	1.000	0.602

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