9TN5

Crystal structure of M. tuberculosis PknA in complex with AT9283

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	57.995, 58.833, 73.591
Unit cell angles	90.00, 95.75, 90.00

Refinement procedure

Resolution	47.700 - 1.660
R-factor	0.2145
Rwork	0.214
R-free	0.23040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.719
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.700	1.690
High resolution limit [Å]	1.660	1.660
Number of reflections	29002	1450
<I/σ(I)>	16.5
Completeness [%]	99.4
Redundancy	6.9
CC(1/2)	0.999	0.455

Crystallization Conditions

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