8E80

Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	45.040, 65.930, 55.140
Unit cell angles	90.00, 100.18, 90.00

Refinement procedure

Resolution	54.270 - 1.490
R-factor	0.209
Rwork	0.207
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oor
RMSD bond length	0.010
RMSD bond angle	0.880
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	REFMAC
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.270	1.630
High resolution limit [Å]	1.490	1.490
Number of reflections	39002	1951
<I/σ(I)>	8.9
Completeness [%]	92.6
Redundancy	4
CC(1/2)	0.997	0.499

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