8GMI

Citrate Synthase (CitA) in Mycobacterium tuberculosis modified by Ebselen at C143 residue

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	2020-12-15
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	122.017, 167.486, 220.997
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.060 - 2.700
R-factor	0.2212
Rwork	0.214
R-free	0.25320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.447
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]	63.060	2.797
High resolution limit [Å]	2.700	2.700
Rmerge	0.224
Rmeas	0.241
Rpim	0.087
Number of reflections	124596	12322
<I/σ(I)>	6.79
Completeness [%]	99.9
Redundancy	7.6
CC(1/2)	0.993	0.476

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M Lithium sulfate, 0.1 M HEPES pH 7.5 and 25 % w/v PEG 3350