9EGJ

Crystal Structure of EgtUC binding domain mutant I243P bound to L-Ergothioneine from S. pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-28
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.00002
Spacegroup name	C 1 2 1
Unit cell lengths	119.752, 209.428, 87.975
Unit cell angles	90.00, 132.88, 90.00

Refinement procedure

Resolution	64.470 - 1.890
R-factor	0.2157
Rwork	0.214
R-free	0.25420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.768
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.470	1.930
High resolution limit [Å]	1.890	1.890
Rmeas	0.072	1.069
Rpim	0.039	0.570
Number of reflections	124653	6288
<I/σ(I)>	13.1	1.3
Completeness [%]	99.3	99.8
Redundancy	3.4	3.5
CC(1/2)	0.999	0.561

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	Sodium citrate tribasic pH 5.6, Potassium Sodium Tartrate 0.2 M and Ammonium Sulphate 1.6 - 2.0 M