5W2S

Crystal Structure of Mycobacterium Tuberculosis KasA in complex with KMG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.88557
Spacegroup name	P 31 2 1
Unit cell lengths	77.038, 77.038, 145.807
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.218 - 2.399
R-factor	0.1871
Rwork	0.184
R-free	0.21370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w2o
RMSD bond length	0.003
RMSD bond angle	0.552
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	2.440
High resolution limit [Å]	2.399	6.510	2.400
Rmerge	0.070	0.030	0.588
Rmeas	0.074	0.032	0.621
Rpim	0.024	0.010	0.198
Number of reflections	20269
<I/σ(I)>	6.5		3.7
Completeness [%]	100.0	99.9	100
Redundancy	9.7	8.9	9.7
CC(1/2)		1.000	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	293	200mM NaCl, 4% Isopropanol, 2mM Tris(2-carboxyethyl)phosphine hydrochloride (TCEP HCl)