5OPU

Structure of CHK1 10-pt. mutant complex with pyrrolopyridine 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	2015-07-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	45.000, 66.000, 54.150
Unit cell angles	90.00, 101.74, 90.00

Refinement procedure

Resolution	20.000 - 1.550
R-factor	0.1716
Rwork	0.170
R-free	0.20650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oop
RMSD bond length	0.024
RMSD bond angle	2.194
Data scaling software	Aimless (0.5.1)
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.330	41.330	1.560
High resolution limit [Å]	1.520	6.800	1.520
Rmerge	0.045	0.031	0.859
Rmeas	0.054	0.037	1.033
Rpim	0.029	0.021	0.567
Total number of observations	157762
Number of reflections	47317	541	3468
<I/σ(I)>	14
Completeness [%]	99.1	95.7	98.8
Redundancy	3.3	3.3	3.2
CC(1/2)	0.998	0.994	0.592

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