5OQ5

Structure of CHK1 8-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9282
Spacegroup name	P 1 21 1
Unit cell lengths	45.400, 66.570, 55.080
Unit cell angles	90.00, 101.58, 90.00

Refinement procedure

Resolution	20.000 - 1.400
R-factor	0.1695
Rwork	0.169
R-free	0.18520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oot
RMSD bond length	0.029
RMSD bond angle	2.554
Data scaling software	Aimless (0.5.17)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.280	33.280	1.420
High resolution limit [Å]	1.380	6.170	1.380
Rmerge	0.027	0.025	0.787
Rmeas	0.033	0.031	1.009
Rpim	0.019	0.018	0.624
Total number of observations	171453
Number of reflections	63516	713	4373
<I/σ(I)>	18
Completeness [%]	96.4	93.2	89.4
Redundancy	2.7	2.8	2.1
CC(1/2)	0.998	0.994	0.612

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