8H98

Crystal structure of chemically modified E. coli ThrS catalytic domain 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 2 21
Unit cell lengths	97.750, 105.910, 134.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.280 - 2.500
R-factor	0.1931
Rwork	0.191
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fyf
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.080	1.030
Number of reflections	36908	1021
<I/σ(I)>	8.4
Completeness [%]	97.0
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.03 M diethylene glycol, 0.03 M triethylene glycol, 0.03 M tetraehylene glycol, 0.03 M pentaethylene glycol, 0.05 M sodium HEPES, 0.05 M MOPS (acid), pH 7.5, 20% v/v ethylene glycol, 10% w/v PEG8000