9TMR

Crystal structure of M. tuberculosis PknA in complex with Staurosporine

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	57.862, 58.286, 71.320
Unit cell angles	90.00, 98.92, 90.00

Refinement procedure

Resolution	40.810 - 1.900
R-factor	0.2497
Rwork	0.248
R-free	0.27710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.483
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]	48.200	1.940
High resolution limit [Å]	1.900	1.900
Number of reflections	18082	1068
<I/σ(I)>	9.6
Completeness [%]	97.5
Redundancy	7.1
CC(1/2)	0.999	0.343

Crystallization Conditions

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