9EGH

Crystal Structure of EgtUC binding domain mutant I243A 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	2024-05-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00002
Spacegroup name	F 2 2 2
Unit cell lengths	118.161, 129.204, 206.464
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.160 - 2.140
R-factor	0.2285
Rwork	0.226
R-free	0.26820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.860
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]	118.160	2.490
High resolution limit [Å]	2.140	2.140
Rmeas	0.119	0.363
Rpim	0.051	0.213
Number of reflections	23521	1176
<I/σ(I)>	8.3	2.3
Completeness [%]	88.8
Redundancy	4.9	2.5
CC(1/2)	0.996	0.865

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