7TXK

Crystal structure of EgtU solute binding domain from Streptococcus pneumoniae D39 in complex with L-ergothioneine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2021-09-23
Detector	RDI CMOS_8M
Wavelength(s)	1.07216
Spacegroup name	F 2 2 2
Unit cell lengths	117.999, 129.017, 206.906
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.540 - 1.780
R-factor	0.16
Rwork	0.159
R-free	0.18620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4z7e
RMSD bond length	0.007
RMSD bond angle	0.915
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.540	1.820
High resolution limit [Å]	1.780	1.780
Rmeas	0.087	1.062
Rpim	0.033	0.400
Number of reflections	75117	4251
<I/σ(I)>	13.7	1.6
Completeness [%]	99.9	100
Redundancy	7	7.1
CC(1/2)	0.998	0.824

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 1.8 - 2.0 M