8GLL

R149E 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	2017-08-17
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	99.933, 129.679, 270.153
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.530 - 2.650
R-factor	0.1911
Rwork	0.190
R-free	0.24430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.427
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158:000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.700
High resolution limit [Å]	2.650	7.190	2.650
Rmerge	0.249	0.073	1.372
Rmeas	0.264	0.078	1.457
Rpim	0.083	0.025	0.466
Total number of observations	1056001
Number of reflections	100077	5262	4979
<I/σ(I)>	4
Completeness [%]	99.6	97.9	100
Redundancy	10.6	10	10.5
CC(1/2)	0.952	0.978	0.331

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1 M Tris pH 8.5, 0.2 M Lithium Sulfate, and 25 % PEG 3350