7NAA

Crystal structure of Mycobacterium tuberculosis H37Rv PknF kinase domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	80
Detector technology	PIXEL
Collection date	2019-10-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	100.127, 239.330, 53.982
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.900 - 2.750
R-factor	0.23888
Rwork	0.237
R-free	0.27887
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5m06
RMSD bond length	0.005
RMSD bond angle	1.359
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.900	2.840
High resolution limit [Å]	2.750	2.750
Rmerge	0.145	1.570
Rmeas	0.159	1.760
Rpim	0.065	0.760
Number of reflections	34601	3428
<I/σ(I)>	11.14	1.38
Completeness [%]	99.4	98.93
Redundancy	5.8
CC(1/2)	0.990	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291.15	PEG 4000, Citrate buffer, Ammonium acetate pH 5.5, 10 mM Ikk16