8IN2

4,5-DOPA-extradiol-dioxygenase from Beta vulgaris

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-05-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	95.873, 95.873, 124.908
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.020 - 3.080
R-factor	0.1725
Rwork	0.167
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.218
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.210
High resolution limit [Å]	3.080	3.080
Number of reflections	12735	1254
<I/σ(I)>	40.4
Completeness [%]	99.9
Redundancy	6.8
CC(1/2)	0.979	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		283	0.2M ammonium phosphate monobasic, 0.1M Tris pH8.5, 50% (w/v) MPD