5OP7

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	45.070, 65.620, 54.370
Unit cell angles	90.00, 101.99, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.1683
Rwork	0.166
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oop
RMSD bond length	0.019
RMSD bond angle	1.950
Data scaling software	XSCALE (Oct 15, 2015)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.850
High resolution limit [Å]	1.750	5.200	1.750
Rmerge	0.040	0.023	0.562
Rmeas	0.049	0.028	0.686
Total number of observations	92053
Number of reflections	30900	1226	4821
<I/σ(I)>	15.69	39.19	2.23
Completeness [%]	97.8	98.1	95
Redundancy	2.979	2.914	2.921
CC(1/2)	0.999	0.999	0.770

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