8GI7

C143A 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	2020-07-26
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	125.001, 254.919, 192.809
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.390 - 3.300
R-factor	0.1734
Rwork	0.172
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.492
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]	57.390	3.418
High resolution limit [Å]	3.300	3.300
Rmerge	0.137	0.432
Rmeas	0.148	0.463
Rpim	0.054	0.168
Number of reflections	46623	4587
<I/σ(I)>	8.42	0.92
Completeness [%]	99.9	100
Redundancy	7.5	7.7
CC(1/2)	0.994	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M Sodium tartrate dibasic dihydrate, 20% w/v Polyethylene glycol 3,350