5OP4

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	45.250, 66.210, 54.610
Unit cell angles	90.00, 102.23, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.1686
Rwork	0.167
R-free	0.20470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oop
RMSD bond length	0.019
RMSD bond angle	1.902
Data scaling software	Aimless (0.1.27)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.550	41.550	1.960
High resolution limit [Å]	1.910	8.540	1.910
Rmerge	0.047	0.029	0.465
Rmeas	0.058	0.037	0.583
Rpim	0.034	0.022	0.347
Total number of observations	64497
Number of reflections	24046	270	1742
<I/σ(I)>	14.2
Completeness [%]	98.1	90.3	96.8
Redundancy	2.7	2.5	2.5
CC(1/2)	0.997	0.996	0.822

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