10HZ

Structure of CHK1 10-pt. mutant complex with macrocyclic LRRK2 inhibitor compound 7 ((10aS,13aS)-3-cyclobutyl-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	44.939, 65.150, 54.068
Unit cell angles	90.00, 102.77, 90.00

Refinement procedure

Resolution	43.830 - 1.666
R-factor	0.1992
Rwork	0.198
R-free	0.22410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.880
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	autoBUSTER (2.11.8 (20-OCT-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.830	1.610
High resolution limit [Å]	1.570	1.570
Number of reflections	39630	1983
<I/σ(I)>	9.2
Completeness [%]	92.7
Redundancy	3.5
CC(1/2)	0.997	0.705

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