7RBX

Crystal structure of isocitrate lyase and phosphorylmutase:isocitrate lyase from Brucella melitensis biovar Abortus 2308 bound to itaconic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-06-10
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	76.750, 136.270, 181.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.590 - 1.800
R-factor	0.143
Rwork	0.143
R-free	0.16630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3eol
RMSD bond length	0.006
RMSD bond angle	0.781
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (dev-4274)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.590	47.590	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.072	0.040	0.539
Rmeas	0.078	0.043	0.581
Total number of observations	1200309
Number of reflections	175674	2171	12899
<I/σ(I)>	14.83	33.24	3.36
Completeness [%]	99.4	98.5	99.6
Redundancy	6.833	6.565	7.05
CC(1/2)	0.998	0.998	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	BrabA.00014.a.A1.PW38950 at 25.5 mg/mL with 2.5 mM itaconic acid and 2.5 mM MgCl2 against MCSG1 screen condition G8: 0.2 M ammonium sulfate, 0.1 M Tris pH 8.5, 25% PEG 3350 supplemented with 20% ethylene glycol as cryo-protectant; crystal tracking ID 321126g8, unique puck ID qrt6-6