3OQ8

Crystal structure of isocitrate lyase from Brucella melitensis, bound to the product mimic malonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-22
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.541780
Spacegroup name	P 21 21 21
Unit cell lengths	77.500, 136.030, 181.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.200 - 2.250
R-factor	0.151
Rwork	0.149
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3eol
RMSD bond length	0.017
RMSD bond angle	1.494
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.200	39.200	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.140	0.045	0.479
Number of reflections	91241	1062	6683
<I/σ(I)>	10.38	30.7	4.2
Completeness [%]	99.3	90.7	99.2
Redundancy	4.8		4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	Internal tracking number 217291H3. Hampton INDEX Screen condition H3: 0.2 M sodium malonate pH 7.0, 20% PEG3350, BrabA.00014.a.A1 PW 25251 at 26 mg/mL, VAPOR DIFFUSION, SITTING DROP, temperature 289K