9L50

The ring expansion oxygenase SpoC in complex with Mn and N-oxalylglycine (NOG)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-31
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	81.412, 84.297, 104.144
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.070 - 1.850
R-factor	0.2351
Rwork	0.233
R-free	0.27230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.888
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.960
High resolution limit [Å]	1.850	1.850
Rpim	0.050	0.680
Number of reflections	61974	9825
<I/σ(I)>	9.5
Completeness [%]	99.9
Redundancy	11.9
CC(1/2)	0.997	0.594

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291.15	19% (w/v) PEG 3350, 100 mM sodium citrate, 100 mM Hepes