9L52

The ring expansion oxygenase SpoC in complex with Fe and stipitaldehyde

This is a non-PDB format compatible entry.

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	2021-05-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	81.584, 85.237, 104.423
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.980 - 1.800
R-factor	0.2152
Rwork	0.213
R-free	0.25670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.786
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Rpim	0.070
Number of reflections	68189	3337
<I/σ(I)>	9.5
Completeness [%]	99.8
Redundancy	8.7
CC(1/2)	0.997	0.276

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291.15	24% (w/v) PEG 3350, 100 mM succinic acid