5OPB

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	44.920, 66.110, 54.800
Unit cell angles	90.00, 99.65, 90.00

Refinement procedure

Resolution	20.000 - 1.550
R-factor	0.1648
Rwork	0.164
R-free	0.18930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oop
RMSD bond length	0.023
RMSD bond angle	2.246
Data scaling software	Aimless (0.5.26)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.830	41.830	1.550
High resolution limit [Å]	1.510	6.750	1.510
Rmerge	0.034	0.024	0.544
Rmeas	0.042	0.030	0.748
Rpim	0.025	0.017	0.510
Total number of observations	113306
Number of reflections	44891	560	1869
<I/σ(I)>	15.5
Completeness [%]	90.6	95.2	51.5
Redundancy	2.5	2.7	1.5
CC(1/2)	0.999	0.998	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol