8WIA

Crystal structure of E. coli ThrS catalytic domain mutant G463S

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	2023-01-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	90.964, 107.408, 112.793
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.180 - 1.960
R-factor	0.2135
Rwork	0.212
R-free	0.23690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.481
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]	77.780	2.060
High resolution limit [Å]	1.960	1.960
Rmerge	0.089	0.922
Rmeas	0.096	0.990
Rpim	0.035	0.356
Total number of observations	566037	86590
Number of reflections	77887	11562
<I/σ(I)>	12.9	2.5
Completeness [%]	97.2
Redundancy	7.3	7.5
CC(1/2)	0.998	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M sodium citrate tribasic, 0.02 M potassium sodium tartrate tetrahydrate, 0.02 M sodium oxamate, 0.045 M imidazole, 0.055 M MES monohydrate acid pH 6.5, 20% v/v PEG 500 MME, 10% w/v PEG 20000