9L9G

Crystal structure of L-threonine aldolase N18S/Q39R/Y319L triple mutant in complex with glycine from Neptunomonas marina

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-12
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97853
Spacegroup name	C 1 2 1
Unit cell lengths	270.823, 57.718, 92.160
Unit cell angles	90.00, 105.55, 90.00

Refinement procedure

Resolution	46.910 - 2.740
R-factor	0.2095
Rwork	0.207
R-free	0.26230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.033
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.21.1.5286)
Refinement software	PHENIX (1.21.1.5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.910	2.810
High resolution limit [Å]	2.737	2.740
Rmerge	0.160
Number of reflections	70651	36552
<I/σ(I)>	6.55
Completeness [%]	99.6
Redundancy	3.3
CC(1/2)		0.988

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	12%PEG 1000, 12%PEG 3350, 12%MPD, 0.2M DL-Glutamic acid monohydrate, 0.2M DL-Alanine, 0.2M Glycine, 0.2M DL-Lysine monohydrochloride, 0.2M DL-Serine, 0.1MSodium HEPES