5OQ8

Structure of CHK1 12-pt. mutant complex with arylbenzamide LRRK2 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-08-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	44.880, 65.860, 55.060
Unit cell angles	90.00, 99.58, 90.00

Refinement procedure

Resolution	40.000 - 2.000
R-factor	0.1669
Rwork	0.165
R-free	0.19980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5op2
RMSD bond length	0.018
RMSD bond angle	1.898
Data scaling software	Aimless (0.1.16)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.250	44.250	2.020
High resolution limit [Å]	1.970	8.810	1.970
Rmerge	0.074	0.025	0.786
Rmeas	0.091	0.030	0.978
Rpim	0.053	0.018	0.573
Total number of observations	61075
Number of reflections	22077	251	1638
<I/σ(I)>	10.9
Completeness [%]	98.4	92.1	99.3
Redundancy	2.8	2.6	2.7
CC(1/2)	0.996	0.997	0.379

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