8CH4

Crystal structure of the ring cleaving dioxygenase 5-nitrosalicylate 1,2-dioxygenase from Bradyrhizobium sp.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	50.427, 143.173, 60.076
Unit cell angles	90.00, 107.33, 90.00

Refinement procedure

Resolution	40.000 - 2.100
R-factor	0.21899
Rwork	0.216
R-free	0.27642
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.364
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.140	48.140	2.230
High resolution limit [Å]	2.100	6.260	2.100
Rmerge	0.166	0.039	1.587
Rmeas	0.180	0.043	1.722
Number of reflections	46889	1809	7465
<I/σ(I)>	9.09
Completeness [%]	99.2
Redundancy	6.8
CC(1/2)	0.997	0.999	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	296	30% MPD, 5% PEG 400, 100 mM TRIS-HCl pH 8.5