5U94

Crystal structure of the Mycobacterium tuberculosis PASTA kinase PknB in complex with the potential theraputic kinase inhibitor GSK690693.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.12717
Spacegroup name	C 2 2 21
Unit cell lengths	114.786, 121.294, 49.529
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.686 - 2.200
R-factor	0.2043
Rwork	0.201
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o6y
RMSD bond length	0.002
RMSD bond angle	0.565
Data reduction software	HKL-2000 (706c)
Data scaling software	SCALEPACK
Phasing software	PHENIX (1.10_2155)
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.090
High resolution limit [Å]	2.050	2.050
Rpim		0.048
Number of reflections	20754
<I/σ(I)>	23.59
Completeness [%]	96.5	77.7
Redundancy	12.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	296	12.5% PEG 3350, 0.25M bis-tris propane pH 7.5, 0.5% glycerol, 0.1% thymidne, and 0.1% b-cyclodextran all added 1:1 with protein (9.8mg/mL) and 120uM inhibitor in 150mM NaCl, 10mM Tris pH 8.0, 1mM DTT, ans 1mM MgCl2