8GIW

C143K 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	2020-07-31
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	128.597, 263.021, 196.881
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.760 - 3.150
R-factor	0.1856
Rwork	0.185
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.524
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX (1.18.2)
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.760	3.263
High resolution limit [Å]	3.150	3.150
Rmerge	0.110	0.356
Rmeas	0.118	0.382
Rpim	0.043	0.138
Number of reflections	57957	43843
<I/σ(I)>	12.7	1.21
Completeness [%]	99.9	99.95
Redundancy	7.5	7.7
CC(1/2)	0.996	0.952

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M Ammonium Sulfate, 20 % (w/v) PEG 3350