10IA

Structure of CHK1 10-pt. mutant complex with macrocyclic LRRK2 inhibitor compound 12 ((10aS,13aS)-3-cyclopropyl-1-methyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-9,5-(azeno)furo[3,4-k]pyrazolo[4,3-b][1,4,6,10]oxatriazacyclotridecine)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	44.870, 65.195, 54.127
Unit cell angles	90.00, 102.54, 90.00

Refinement procedure

Resolution	27.740 - 1.739
R-factor	0.201
Rwork	0.200
R-free	0.22770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.880
Data reduction software	XDS
Phasing software	PHASES
Refinement software	autoBUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.800	1.610
High resolution limit [Å]	1.490	1.490
Number of reflections	37107	1849
<I/σ(I)>	11.3
Completeness [%]	89.0
Redundancy	2.8
CC(1/2)	0.999	0.533

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	11% PEG8000, 15-20% ethylene glycol, 0.1 M MES, pH 6.5, 5% 6-aminohexanoic acid