5OQ6

Structure of CHK1 12-pt. mutant complex with aminopyrimido-benzodiazepinone 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	2012-09-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	45.000, 66.160, 54.980
Unit cell angles	90.00, 101.84, 90.00

Refinement procedure

Resolution	30.000 - 1.950
R-factor	0.1597
Rwork	0.158
R-free	0.19180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oot
RMSD bond length	0.019
RMSD bond angle	1.949
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]	44.040	44.040	1.960
High resolution limit [Å]	1.910	8.540	1.910
Rmerge	0.051	0.018	0.555
Rmeas	0.063	0.022	0.695
Rpim	0.036	0.012	0.413
Total number of observations	70334
Number of reflections	24224	269	1777
<I/σ(I)>	13.7
Completeness [%]	98.5	89.6	98.2
Redundancy	2.9	2.7	2.6
CC(1/2)	0.998	0.999	0.773

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