6C4C

Crystal structure of 3-nitropropionate modified isocitrate lyase from Mycobacterium tuberculosis with glyoxylate and pyruvate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	143.760, 87.130, 152.990
Unit cell angles	90.00, 116.55, 90.00

Refinement procedure

Resolution	47.393 - 2.200
R-factor	0.1926
Rwork	0.192
R-free	0.24750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6c4a
RMSD bond length	0.003
RMSD bond angle	0.496
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.393	2.279
High resolution limit [Å]	2.200	2.200
Rmerge	0.198	1.630
Rmeas	0.232	1.903
Number of reflections	169258	16914
<I/σ(I)>	5.86	0.77
Completeness [%]	98.0	99
Redundancy	3.7	3.8
CC(1/2)	0.987	0.377

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	50 mM EPPS, 100 mM MgCl2, 17.5%(w/v) PEG4000 (well solution); 10 mg/mL MtICL in 50 mM Tris pH 8.0, 100 mM NaCl, 5 mM MgSO4, 3 mM 3-nitropropionate, and 1 mM DTT (protein solution); 2 uL total drop volume, 1:1 well solution:protein solution