8BAX

X-ray structure of the CeuE Homologue from Geobacillus stearothermophilus - azotochelin complex.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-07
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97628
Spacegroup name	P 21 21 21
Unit cell lengths	34.158, 66.652, 117.055
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.596 - 1.380
Rwork	0.214
R-free	0.26220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8bpx
RMSD bond length	0.009
RMSD bond angle	1.395
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.596	58.596	1.400
High resolution limit [Å]	1.380	7.560	1.380
Rmerge	0.128	0.101	4.439
Rmeas	0.138	0.108	4.775
Rpim	0.051	0.039	1.752
Number of reflections	54541	423	2598
<I/σ(I)>	8.2
Completeness [%]	97.5
Redundancy	13.6	11.7	14.2
CC(1/2)	0.998	0.996	0.473

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Morph C8: 12.5% PEG1K; 12.5% PEG 3350; 12.5% MPD; 0.03M each NPS (NaNO3, Na2HPO4, (NH4)2SO4); 0.1M MOPS/HEPES pH7.5. Ligand: 1.67mM Fe azotochelin-sulf/pyr-Ir catalyst, 1:1 protein:ligand ratio.