5OPR

Structure of CHK1 10-pt. mutant complex with aminopyridine LRRK2 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-09-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	44.986, 65.826, 54.237
Unit cell angles	90.00, 101.82, 90.00

Refinement procedure

Resolution	20.000 - 1.950
R-factor	0.1657
Rwork	0.164
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oop
RMSD bond length	0.020
RMSD bond angle	1.939
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.324	41.324	1.840
High resolution limit [Å]	1.780	6.890	1.780
Rmerge		0.046	0.511
Rmeas	0.072	0.057	0.639
Rpim	0.041	0.032	0.377
Number of reflections	29281	535	2706
<I/σ(I)>	10.2	10	1.5
Completeness [%]	98.4	97.7	93.8
Redundancy	3	2.9	2.5

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