8STC

S127A variant of LarB, a carboxylase/hydrolase involved in synthesis of the cofactor for lactate racemase, in complex with Zinc and soaked with bicarbonate.

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)	1.127
Spacegroup name	P 4 21 2
Unit cell lengths	120.380, 120.380, 213.159
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.910 - 2.800
R-factor	0.2386
Rwork	0.237
R-free	0.27340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.101
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]	85.120	2.910
High resolution limit [Å]	2.800	2.800
Number of reflections	39278	4351
<I/σ(I)>	13.4	2
Completeness [%]	99.7
Redundancy	13.2
CC(1/2)	0.995	0.665

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, soaked with 10 mM sodium bicarbonate at pH6 for 20 minutes during freezing