13GN

Crystal Structure of L-erythrulose-1-phosphate isomerase from Brucella melitensis in complex with SN-GLYCEROL-1-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	45.802, 49.525, 104.793
Unit cell angles	92.72, 96.10, 93.72

Refinement procedure

Resolution	45.560 - 1.950
R-factor	0.165
Rwork	0.162
R-free	0.21630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.027
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((2.1rc2_6044: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.560	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.112	0.888
Rmeas	0.133	1.040
Rpim	0.070	0.538
Total number of observations	230370	17637
Number of reflections	64555	4781
<I/σ(I)>	9	1.6
Completeness [%]	97.0
Redundancy	3.6	3.7
CC(1/2)	0.996	0.644

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), 1GP 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