8GLB

Selenomethionine Derivatized Citrate Synthase (CitA) in Mycobacterium tuberculosis with Pyruvate

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	2013-10-17
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 1 21 1
Unit cell lengths	75.856, 130.127, 92.484
Unit cell angles	90.00, 107.09, 90.00

Refinement procedure

Resolution	49.400 - 2.100
R-factor	0.1887
Rwork	0.188
R-free	0.24100
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.650
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AutoSol
Refinement software	PHENIX (1.19.2_4158:000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.229	0.110	1.966
Rmeas	0.254	0.123	2.167
Rpim	0.108	0.054	0.901
Number of reflections	97981	4796	4895
<I/σ(I)>	3.3
Completeness [%]	99.3	95.1	100
Redundancy	5.6	5	5.8
CC(1/2)	0.966	0.972	0.316

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1 M Tris pH 8.5, 0.5 M sodium chloride, 19 % w/v polyethylene glycol, 5.6 micromolar CYMAL-6