6C4A

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	142.670, 84.320, 156.180
Unit cell angles	90.00, 116.59, 90.00

Refinement procedure

Resolution	72.183 - 1.800
R-factor	0.1631
Rwork	0.163
R-free	0.19740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f8i
RMSD bond length	0.008
RMSD bond angle	0.801
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]	72.183	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.171	2.637
Rmeas	0.185	2.849
Number of reflections	306332	30466
<I/σ(I)>	7.19	0.52
Completeness [%]	100.0	100
Redundancy	6.9	7
CC(1/2)	0.996	0.265

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