8SOQ

S127A variant of LarB, a carboxylase/hydrolase involved in synthesis of the cofactor for lactate racemase, in complex with authentic substrate NaAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9787
Spacegroup name	P 4 21 2
Unit cell lengths	120.910, 120.910, 212.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.150 - 3.100
R-factor	0.2387
Rwork	0.236
R-free	0.28560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.656
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.500	3.290
High resolution limit [Å]	3.100	3.100
Number of reflections	29281	4636
<I/σ(I)>	8.2
Completeness [%]	99.8
Redundancy	9.7
CC(1/2)	0.967	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	100 mM magnesium formate, 20% w/v PEG 3350, 2 mM nitrilotriacetic acid neutralized to a pH of ~7.5 with sodium hydroxide, and 0.7 mM zinc sulfate, 10 mM EDTA, 10 mM Nicotinic acid adenine dinucleotide sodium salt