7Q52

Crystal structure of S/T protein kinase PknG from Mycobacterium tuberculosis in complex with inhibitor L2W

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	196
Detector technology	PIXEL
Collection date	2021-10-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	77.327, 37.016, 106.781
Unit cell angles	90.00, 105.50, 90.00

Refinement procedure

Resolution	51.502 - 2.350
Rwork	0.215
R-free	0.26760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y12
RMSD bond length	0.004
RMSD bond angle	1.246
Data reduction software	XDS (VERSION Feb 5, 2021)
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP (11.7.03)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.500	2.430
High resolution limit [Å]	2.350	2.350
Number of reflections	12303	1180
<I/σ(I)>	1.67
Completeness [%]	98.4	98.1
Redundancy	6.8	6.9
CC(1/2)	0.999	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292	Mother Liquor: 0.2M CaCl2, 0.2 M TRIS, pH 8.5 and 20 % (w/v) PEG 4000