9LKA

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	2023-06-21
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97853
Spacegroup name	C 1 2 1
Unit cell lengths	270.653, 57.847, 92.238
Unit cell angles	90.00, 105.52, 90.00

Refinement procedure

Resolution	45.990 - 2.980
R-factor	0.2113
Rwork	0.209
R-free	0.26180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	11.748
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.21.1.5286)
Refinement software	PHENIX ((???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.990	3.080
High resolution limit [Å]	2.975	2.980
Number of reflections	54756	54756
<I/σ(I)>	7.48
Completeness [%]	99.0
Redundancy	3.5
CC(1/2)	0.994	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	293	8%PEG 1000, 8%PEG 3350, 8%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