9GMP

TKUL kinase domain from Leishmania mexicana

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-12
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0
Spacegroup name	P 2 21 21
Unit cell lengths	44.092, 74.565, 77.734
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.870 - 1.890
R-factor	0.1903
Rwork	0.188
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.709
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.090	1.930
High resolution limit [Å]	1.890	1.890
Rmerge	0.055	0.769
Number of reflections	21222	1355
<I/σ(I)>	23.9	4.1
Completeness [%]	100.0
Redundancy	13.2
CC(1/2)	0.999	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Morpheus screen (Molecular Dimensions) condition F8 (0.12 M monosaccharides, 0.1 M buffer system 2 pH 7.5, 37% (v/v) precipitant mix 4) protein concentration of 15 mg/mL and a protein-to-mother liquor ratio of 1:1. Prior to freezing, crystals were soaked with 20% glycerol.