5W2O

Crystal structure of Mycobacterium tuberculosis KasA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-25
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.1808
Spacegroup name	P 31 2 1
Unit cell lengths	77.389, 77.389, 147.008
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.557 - 1.800
R-factor	0.1547
Rwork	0.154
R-free	0.17890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c6u
RMSD bond length	0.008
RMSD bond angle	0.868
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.071
Rmeas	0.077	0.028	0.729
Rpim	0.030	0.011	0.278
Number of reflections	48010
<I/σ(I)>	10.5		3.5
Completeness [%]	99.9	98	100
Redundancy	6.7	6.4	6.6
CC(1/2)	0.999	0.999	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	293	200mM NaCl, 14% Isopropanol, 2mM Tris(2-carboxyethyl)phosphine hydrochloride (TCEP HCl)