38LE

Crystal Structure of L-erythrulose-1-phosphate isomerase from Brucella melitensis in complex with ETHYL DIHYDROGEN PHOSPHATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-02-22
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 1
Unit cell lengths	45.318, 49.513, 116.429
Unit cell angles	88.44, 83.14, 86.18

Refinement procedure

Resolution	45.740 - 1.500
R-factor	0.1533
Rwork	0.152
R-free	0.18180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.877
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((2.2_6151: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.740	1.540
High resolution limit [Å]	1.500	1.500
Rmerge	0.076	0.642
Rmeas	0.090	0.767
Rpim	0.048	0.414
Total number of observations	546898	34260
Number of reflections	152470	10484
<I/σ(I)>	10.1	1.7
Completeness [%]	95.0
Redundancy	3.6	3.3
CC(1/2)	0.997	0.707

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	70 mM MES pH 6.5, 70 mM CaCl2, 14% PEG 1500, 8.4% hexanediol. BrabA.00276.a.B2.PW39519 at 15.2 mg/mL. 20 hour soak in 10 mM glycerol 3-phosphate (D/L mixture), EFS fit best to the electron density, plate Liu-S-202 E9-F10, Puck: PSL-0208, Cryo: 100 mM MES, pH 6.5, 100 mM CaCl2, 20% PEG 1500, 12% hexanediol