9TMQ

Crystal structure of M. tuberculosis PknA in complex with Lestaurtinib

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	57.983, 58.281, 72.657
Unit cell angles	90.00, 97.32, 90.00

Refinement procedure

Resolution	48.030 - 2.130
R-factor	0.2908
Rwork	0.288
R-free	0.34560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.664
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]	48.030	2.100
High resolution limit [Å]	2.050	2.050
Number of reflections	15139	1131
<I/σ(I)>	4.4
Completeness [%]	99.3
Redundancy	6.9
CC(1/2)	0.993	0.105

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	1.2 M ammonium sulphate, 0.2 M NaCl and 0.1 M Bis-Tris pH 6.5