8S9D

C143S 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)	0.9786
Spacegroup name	I 41 2 2
Unit cell lengths	150.253, 150.253, 231.657
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.850 - 2.570
R-factor	0.316
Rwork	0.313
R-free	0.32900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.581
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]	50.850	2.662
High resolution limit [Å]	2.570	2.570
Rmerge	0.184	2.962
Rmeas	0.190	3.065
Rpim	0.049	0.787
Number of reflections	42440	4186
<I/σ(I)>	9.63
Completeness [%]	99.9	99.62
Redundancy	15	15.1
CC(1/2)	0.991	0.630

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