9TMX

Crystal structure of M. tuberculosis PknA in complex with AZD-5438

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-29
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976250
Spacegroup name	I 1 2 1
Unit cell lengths	57.960, 58.811, 73.479
Unit cell angles	90.00, 96.09, 90.00

Refinement procedure

Resolution	41.160 - 1.700
R-factor	0.2128
Rwork	0.212
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.647
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.780	1.730
High resolution limit [Å]	1.700	1.700
Number of reflections	26965	1443
<I/σ(I)>	16.5
Completeness [%]	99.5
Redundancy	7
CC(1/2)	0.999	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	1.1-1.2 M ammonium sulphate, 0.1 M Bis-Tris pH 6.5