5OP2

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-11-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97932
Spacegroup name	P 1 21 1
Unit cell lengths	45.130, 66.080, 55.180
Unit cell angles	90.00, 99.30, 90.00

Refinement procedure

Resolution	44.540 - 1.900
R-factor	0.1613
Rwork	0.159
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oop
RMSD bond length	0.020
RMSD bond angle	1.947
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.458	54.458	1.890
High resolution limit [Å]	1.830	7.090	1.830
Rmerge		0.028	0.355
Rmeas	0.055	0.034	0.447
Rpim	0.030	0.019	0.267
Total number of observations	90466
Number of reflections	27663	510	2346
<I/σ(I)>	15.9	20.1	2.2
Completeness [%]	97.8	98.6	85.7
Redundancy	3.3	3.2	2.6

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