8H9B

Crystal structure of chemically modified E. coli ThrS catalytic domain 3

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	2022-09-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97857
Spacegroup name	P 32 2 1
Unit cell lengths	92.630, 92.630, 121.070
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.360 - 2.230
R-factor	0.1984
Rwork	0.197
R-free	0.23220
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	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.065	1.072
Number of reflections	11640	2647
<I/σ(I)>	11.5
Completeness [%]	99.9
Redundancy	5.2

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