8WIG

Crystal structure of E. coli ThrS catalytic domain mutant G463S/Q484A

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	2023-04-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	90.127, 108.179, 112.418
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.210 - 3.220
R-factor	0.2085
Rwork	0.208
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.425
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]	77.950	3.390
High resolution limit [Å]	3.220	3.220
Rmerge	0.175	0.795
Rmeas	0.198	0.894
Rpim	0.091	0.404
Total number of observations	83020	12319
Number of reflections	18445	2637
<I/σ(I)>	9.2	3
Completeness [%]	99.9
Redundancy	4.5	4.7
CC(1/2)	0.992	0.781

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, 0.05 M sodium HEPES, 0.05 M MOPS acid pH 7.5, 20% v/v PEG 500 MME, 10% w/v PEG 20000.