8STD

S127A variant of LarB, a carboxylase/hydrolase involved in synthesis of the cofactor for lactate racemase, in complex with authentic substrate NaAD and soaked with CS2

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	2022-11-03
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.5498
Spacegroup name	P 4 21 2
Unit cell lengths	118.839, 118.839, 211.289
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.960 - 2.650
R-factor	0.2434
Rwork	0.242
R-free	0.27280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.002
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]	84.030	2.750
High resolution limit [Å]	2.650	2.650
Number of reflections	44856	4607
<I/σ(I)>	6.5	1.1
Completeness [%]	100.0
Redundancy	6.7
CC(1/2)	0.983	0.380

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, soaked with ~10-15% Carbon disulfide for 20 minutes during freezing