8BJ9

X-ray structure of the CeuE Homologue from Parageobacillus thermoglucosidasius - 5LICAM 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	2022-10-15
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.976238
Spacegroup name	C 2 2 21
Unit cell lengths	36.063, 117.392, 141.712
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.827 - 2.069
Rwork	0.210
R-free	0.26560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8bf6
RMSD bond length	0.010
RMSD bond angle	1.250
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]	36.830	36.800	2.130
High resolution limit [Å]	2.069	9.020	2.070
Rmerge	0.101	0.052	3.363
Rmeas	0.105	0.054	3.648
Rpim	0.029	0.015	1.396
Number of reflections	18904	274	1526
<I/σ(I)>	13.3
Completeness [%]	99.7
Redundancy	23.1	21.6	13
CC(1/2)	0.988	0.998	0.238

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Opt 17. E9. 18% PEG 3350, 0.1M TRIS, pH8.5, 0.05M ZnAc, Cryo ethylene glycol. Ligand: 5mM Fe(III) 5-LICAM 1:10 ratio protein:ligand.