6Y2J

Crystal structure of M. tuberculosis KasA in complex with 4,4,4-trifluoro-N-(isoquinolin-6-yl)butane-1-sulfonamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-01-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97242
Spacegroup name	P 31
Unit cell lengths	151.242, 151.242, 147.886
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	130.979 - 2.886
Rwork	0.116
R-free	0.16550
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	1.203
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	130.980	3.530
High resolution limit [Å]	2.886	2.890
Rmerge	0.085	0.235
Number of reflections	83652	38306
<I/σ(I)>	12.2	4.2
Completeness [%]	98.3	99.7
Redundancy	3.6	3.7
CC(1/2)	0.994	0.929

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	20% w/v PEG3350, 0.2M sodium potassium tartrate, 1.5mM TCEP