8GMK

Pyruvate bound structure of Citrate Synthase (CitA) in Mycobacterium Tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-02
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 31 2 1
Unit cell lengths	99.524, 99.524, 141.345
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.340 - 1.810
R-factor	0.212
Rwork	0.210
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.940
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158:000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.340	1.875
High resolution limit [Å]	1.810	1.810
Rmerge	0.147	2.453
Rmeas	0.156	2.603
Rpim	0.050	0.863
Number of reflections	74189	7262
<I/σ(I)>	13.12
Completeness [%]	99.9	99.21
Redundancy	9.7	8.8
CC(1/2)	0.996	0.415

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1 M Tris pH 8.5, 0.5 M sodium chloride and 19 % w/v polyethylene glycol 3350 in the presence of 5.6 micromolar detergent, CYMAL-6