8WII

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-04
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	90.402, 108.812, 113.771
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.640 - 2.980
R-factor	0.2481
Rwork	0.246
R-free	0.29800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.242
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.640	3.140
High resolution limit [Å]	2.980	2.980
Number of reflections	23547	3379
<I/σ(I)>	6.8
Completeness [%]	99.6
Redundancy	4.2
CC(1/2)	0.995	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.02 M D-glucose, 0.02 M D-mannose, 0.02 M D-galactose, 0.02 M L-fucose, 0.02 M D-xylose, 0.02 M N-acetyl-D-glucosamine, 0.05 M sodium HEPES, 0.05 M MOPS acid pH 7.5, 12.5% v/v MPD, 12.5% w/v PEG 1000, 12.5% w/v PEG 3350.