6VB9

Covalent adduct of cis-2,3-epoxysuccinic acid with Isocitrate Lyase-1 from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	160
Detector technology	PIXEL
Collection date	2018-03-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	75.065, 129.065, 167.825
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.935 - 1.881
R-factor	0.1813
Rwork	0.179
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f8i
RMSD bond length	0.007
RMSD bond angle	0.853
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.910
High resolution limit [Å]	1.880	5.100	1.880
Rmerge	0.300	0.085	2.687
Rmeas	0.318	0.090	3.002
Rpim	0.104	0.029	1.300
Total number of observations	1087767
Number of reflections	120374	7019	3494
<I/σ(I)>	2.2
Completeness [%]	90.7	99.5	53.1
Redundancy	9	9.6	4.9
CC(1/2)		0.997	0.131

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	0.1 M Tris pH 8.0 Sodium Acetate (0.2 M) 30% PEG 4000