5M07

Crystal structure of Mycobacterium tuberculosis PknI kinase domain, C20A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9801
Spacegroup name	P 43 2 2
Unit cell lengths	108.304, 108.304, 185.471
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.140 - 2.500
R-factor	0.2098
Rwork	0.208
R-free	0.23510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5m06
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.440	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.051	1.836
Number of reflections	38990
<I/σ(I)>	29.2	1.6
Completeness [%]	100.0	100
Redundancy	12.7	13
CC(1/2)	1.000	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	3.5 M NaCl, 0.08 M Hepes-Na pH 8.5