5OPV

Structure of CHK1 10-pt. mutant complex with pyrrolopyridine 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	2012-10-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	45.130, 66.440, 57.990
Unit cell angles	90.00, 93.81, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.166
Rwork	0.164
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oop
RMSD bond length	0.019
RMSD bond angle	1.994
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]	66.440	66.440	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.122	0.036	1.564
Rmeas	0.149	0.045	1.903
Rpim	0.085	0.026	1.071
Total number of observations	92992
Number of reflections	31438	361	2288
<I/σ(I)>	9.2
Completeness [%]	99.0	95.1	99.3
Redundancy	3	2.7	3.1
CC(1/2)	0.992	0.995	0.102

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