5W2Q

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	2016-04-26
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.1808
Spacegroup name	P 31 2 1
Unit cell lengths	77.289, 77.289, 145.126
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.199 - 1.800
R-factor	0.157
Rwork	0.156
R-free	0.18620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c6u
RMSD bond length	0.006
RMSD bond angle	0.832
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	0.050	0.020	0.847
Rmeas	0.054	0.022	0.913
Rpim	0.020	0.008	0.338
Number of reflections	47310
<I/σ(I)>	12.7		2.3
Completeness [%]	100.0	99.8	100
Redundancy	7.3	6.9	7.3
CC(1/2)	1.000	1.000	0.757

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)