8BAW

X-ray structure of the CeuE Homologue from Geobacillus stearothermophilus - 5-LICAM siderophore analogue 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	2020-10-15
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.93622
Spacegroup name	P 1 21 1
Unit cell lengths	67.395, 34.432, 119.109
Unit cell angles	90.00, 92.89, 90.00

Refinement procedure

Resolution	67.400 - 1.471
Rwork	0.180
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8pbx
RMSD bond length	0.009
RMSD bond angle	1.345
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]	67.400	67.310	1.500
High resolution limit [Å]	1.470	8.050	1.470
Rmerge	0.040	0.020	2.860
Rmeas	0.048	0.023	3.423
Rpim	0.026	0.013	1.860
Number of reflections	93663	545	4620
<I/σ(I)>	14.6
Completeness [%]	99.8
Redundancy	6.5	5.2	6.3
CC(1/2)	0.999	0.999	0.432

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Morpheus A12: 12.5% PEG 1000, 12.5% PEG 3350, 12.5% MPD, 0.03M of each divalent cation (MgCl2, CaCl2), 0.1M Bicine/Trizma base pH 8.5 5mM Fe(III) 5-LICAM 1:10 ratio protein:ligand. No cryo.