8GMF

R153M variant 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	2019-09-13
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 43
Unit cell lengths	129.906, 129.906, 256.698
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.830 - 2.960
R-factor	0.2107
Rwork	0.210
R-free	0.25690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.461
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158:000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.860	3.066
High resolution limit [Å]	2.960	2.960
Rmerge	0.231	1.602
Rmeas	0.248	1.717
Rpim	0.089	0.615
Number of reflections	88181	8796
<I/σ(I)>	5.2
Completeness [%]	99.8	98.33
Redundancy	7.8	7.8
CC(1/2)	0.986	0.606

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M Magnesium chloride, 20 w/v % PEG 3350