6ON1

A resting state structure of L-DOPA dioxygenase from Streptomyces sclerotialus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	99.977, 45.215, 131.153
Unit cell angles	90.00, 105.20, 90.00

Refinement procedure

Resolution	33.325 - 1.982
R-factor	0.2086
Rwork	0.207
R-free	0.25580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SeMet-substituted
RMSD bond length	0.006
RMSD bond angle	0.769
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.990	5.400	1.990
Rmerge	0.091	0.074	0.356
Rmeas	0.099	0.081	0.386
Rpim	0.039	0.032	0.147
Total number of observations	510762
Number of reflections	76745	4038	3509
<I/σ(I)>	7
Completeness [%]	96.9	96.3	91.1
Redundancy	6.7	6.5	6.2
CC(1/2)		0.994	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.1 M Tris-HCl pH 8.5, 0.2 M MgCl2, 16% PEG 8000