5W2P

Crystal structure of Mycobacterium tuberculosis KasA in complex with 6U5

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	77.298, 77.298, 145.208
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.224 - 2.000
R-factor	0.1589
Rwork	0.157
R-free	0.18560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c6u
RMSD bond length	0.007
RMSD bond angle	0.821
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.046	0.026	0.627
Rmeas	0.051	0.029	0.686
Rpim	0.019	0.011	0.266
Total number of observations	219551
Number of reflections	34892		1732
<I/σ(I)>	15.1
Completeness [%]	99.0	98.7	99.3
Redundancy	6.3	6.2	6.1
CC(1/2)		0.999	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	293	200mM NaCl, 8% Isopropanol, 1mM Tris(2-carboxyethyl)phosphine hydrochloride (TCEP HCl)