7TXL

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	2021-10-21
Detector	RDI CMOS_8M
Wavelength(s)	1.07216
Spacegroup name	F 2 2 2
Unit cell lengths	119.868, 128.743, 207.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.860 - 2.440
R-factor	0.1981
Rwork	0.196
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4z7e
RMSD bond length	0.004
RMSD bond angle	0.603
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]	43.860	2.540
High resolution limit [Å]	2.440	2.440
Rmeas	0.195	1.282
Rpim	0.073	0.496
Number of reflections	29967	3349
<I/σ(I)>	8.5	1.6
Completeness [%]	99.9	99.9
Redundancy	7.1	6.7
CC(1/2)	0.994	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.6 M Sodium citrate tribasic dihydrate pH 6.5