6XPP

Crystal structure of itaconate modified Mycobaterium tuberculosis isocitrate lyase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953733
Spacegroup name	P 21 21 21
Unit cell lengths	79.314, 133.171, 159.318
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.377 - 1.550
Rwork	0.158
R-free	0.17910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f8i
RMSD bond length	0.005
RMSD bond angle	1.303
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.377	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.123	2.057
Rmeas	0.128	2.133
Rpim	0.034	0.560
Number of reflections	242871	11809
<I/σ(I)>	11.6	1.4
Completeness [%]	99.7	99
Redundancy	13.8	14.1
CC(1/2)	0.999	0.613

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	20% PEG3350, 0.2M sodium nitrate, 0.1M bis-tris propane