8S97

C143W variant of Citrate Synthase (CitA) in Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2020-08-07
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	I 41 2 2
Unit cell lengths	148.472, 148.472, 230.402
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.500 - 2.700
R-factor	0.2444
Rwork	0.243
R-free	0.27160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.481
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]	50.500	2.797
High resolution limit [Å]	2.700	2.700
Rmerge	0.224	1.774
Rmeas	0.232	1.836
Rpim	0.060	0.469
Number of reflections	35636	3488
<I/σ(I)>	5.78
Completeness [%]	99.8
Redundancy	15
CC(1/2)	0.993	0.639

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1 M Sodium Acetate pH 4.5, 3 M NaCl with the additive 5 % w/v D-sorbitol