6Q2A

Trypanosoma brucei CLK1 kinase domain in complex with a covalent aminobenzimidazole inhibitor AB1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 31
Unit cell lengths	147.150, 147.150, 264.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.389 - 2.600
R-factor	0.2683
Rwork	0.266
R-free	0.31280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ft8
Data reduction software	xia2
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.390	47.390	2.640
High resolution limit [Å]	2.600	14.240	2.600
Rmerge	0.241	0.075	1.611
Rmeas	0.269	0.084	1.807
Rpim	0.119	0.037	0.814
Total number of observations	990145	5670	47780
Number of reflections	194729	1082	9743
<I/σ(I)>	5.5	10.5	1
Completeness [%]	98.7	89.3	99.5
Redundancy	5.1	5.2	4.9
CC(1/2)	0.990	0.999	0.453

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1M Hepes pH 7.5, 1.6M Ammonium Sulfate, 2% w/v Peg 1000