9O71

Hexameric Rieske non-heme iron dioxygenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	H 3
Unit cell lengths	130.483, 130.483, 101.346
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.780 - 1.280
R-factor	0.1525
Rwork	0.152
R-free	0.16930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.119
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.780	1.350
High resolution limit [Å]	1.280	1.280
Rmerge	0.074	1.520
Rmeas	0.080	1.644
Rpim	0.030	0.623
Total number of observations	1138515	165371
Number of reflections	165805	24236
<I/σ(I)>	11.8	1.2
Completeness [%]	100.0
Redundancy	6.9	6.8
CC(1/2)	0.999	0.543

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	PEG 3350, sodium citrate tribasic dihydrate (pH 5.5)