8WIH

Crystal structure of E. coli ThrS catalytic domain mutant G463A in complex with ATP

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	2023-06-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	87.175, 109.376, 113.793
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.480 - 2.440
R-factor	0.2414
Rwork	0.240
R-free	0.26360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.557
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.860	2.570
High resolution limit [Å]	2.440	2.440
Rmerge	0.113	0.814
Rmeas	0.120	0.885
Rpim	0.039	0.334
Total number of observations	325461	38067
Number of reflections	36771	5811
<I/σ(I)>	14.2	2.7
Completeness [%]	88.7
Redundancy	8.9	6.6
CC(1/2)	0.997	0.838

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.03 M magnesium chloride hexahydrate, 0.03 M calcium chloride dihydrate, 0.045 M imidazole, 0.055 M MES monohydrate acid pH 6.5, 20% v/v glycerol, 10% w/v PEG 4000