7SUI

Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 22

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 18-ID
Synchrotron site	APS
Beamline	18-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-20
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	45.091, 65.882, 54.923
Unit cell angles	90.00, 102.52, 90.00

Refinement procedure

Resolution	53.617 - 2.119
R-factor	0.198
Rwork	0.195
R-free	0.25250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7suf
RMSD bond length	0.008
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	autoBUSTER
Refinement software	BUSTER (2.11.7 (20-MAY-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.617	2.295
High resolution limit [Å]	2.119	2.119
Number of reflections	12552	2270
<I/σ(I)>	7.2	1.4
Completeness [%]	87.8
Redundancy	3.5
CC(1/2)	0.998	0.668

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	11% PEG 8000, 15-20% ethylene glycol, 0.1 M MES (pH 6.5), 5% 6-aminohexanoic acid