8BF6

X-ray structure of the CeuE Homologue from Parageobacillus thermoglucosidasius - 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	2020-08-12
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.979499
Spacegroup name	C 2 2 21
Unit cell lengths	36.295, 116.711, 141.471
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.836 - 1.969
Rwork	0.205
R-free	0.25470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8pbx
RMSD bond length	0.011
RMSD bond angle	1.348
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]	70.836	70.740	2.020
High resolution limit [Å]	1.969	9.020	1.970
Rmerge	0.069	0.022	2.703
Rmeas	0.074	0.024	2.922
Rpim	0.028	0.009	1.100
Number of reflections	21889	3090	20239
<I/σ(I)>	16.4
Completeness [%]	100.0
Redundancy	12.8	11.3	13.3
CC(1/2)	1.000	1.000	0.408

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	25% PEG 1500; 0.1 M PCMB pH 4.0 (Na propionate: Na cacodylate: BisTris propane 2:1:2). LIgand: 5mM Fe(III) Azotochelin (Washed) 1:10 ratio protein:ligand.