9EIF

A broad-substrate spectrum lactate racemase A from Isosphaera pallida in complex with D-2-Hydroxyisovalerate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	79.024, 45.246, 118.218
Unit cell angles	90.00, 91.06, 90.00

Refinement procedure

Resolution	29.710 - 1.650
R-factor	0.1673
Rwork	0.166
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.015
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.710	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.118	0.716
Rmeas	0.127	0.774
Rpim	0.048	0.291
Number of reflections	100330	4682
<I/σ(I)>	10.9	2.6
Completeness [%]	99.1	93.4
Redundancy	6.9
CC(1/2)	0.998	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	294	0.1 M Imidazole/MES monohydrate, pH 6.5, 20 % PEG 500 MME, 20% PEG 20,000, and 120 mM each of monosaccharides (D-Glucose, D-Mannose, D-Galactose, L-Fucose, D-Xylose and N-Acetyl-D-Glucosamine), and 3 mM D-2-hydroxyisovaleric acid (pH adjusted with 95 mM NaOH, pH ~7-8)