5OQ7

Structure of CHK1 8-pt. mutant complex with arylbenzamide 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	2012-01-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	45.210, 66.250, 109.320
Unit cell angles	90.00, 100.76, 90.00

Refinement procedure

Resolution	40.000 - 2.100
R-factor	0.2587
Rwork	0.255
R-free	0.32390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5op2
RMSD bond length	0.017
RMSD bond angle	1.940
Data scaling software	SCALA (3.3.20)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.250	66.250	2.120
High resolution limit [Å]	2.070	9.260	2.070
Rmerge		0.037	0.383
Rmeas	0.093	0.053	0.518
Rpim	0.051	0.029	0.303
Total number of observations	121945
Number of reflections	38269	442	2648
<I/σ(I)>	9.9	10.7	1.9
Completeness [%]	98.5	94.2	93.8
Redundancy	3.2	2.9	2.5

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