9W2Q

ShosT with PRPP from Escherichia coli KTE181

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	291.15
Detector technology	PIXEL
Collection date	2025-01-01
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97914
Spacegroup name	P 41 21 2
Unit cell lengths	77.970, 77.970, 147.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.117 - 2.190
R-factor	0.1773
Rwork	0.172
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.850
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.117	2.250
High resolution limit [Å]	2.190	2.190
Number of reflections	44560	2336
<I/σ(I)>	22.3	2.8
Completeness [%]	100.0
Redundancy	26.1
CC(1/2)	0.999	0.799

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.2 M Magnesium chloride hexahydrate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350.