5OP5

Structure of CHK1 10-pt. mutant complex with pyrrolopyrimidine 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	2014-05-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	44.940, 65.790, 54.310
Unit cell angles	90.00, 101.47, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.1621
Rwork	0.160
R-free	0.20570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oop
RMSD bond length	0.019
RMSD bond angle	1.915
Data scaling software	Aimless (0.2.17)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.380	41.380	1.880
High resolution limit [Å]	1.830	8.180	1.830
Rmerge	0.062	0.035	0.528
Rmeas	0.079	0.045	0.671
Rpim	0.047	0.028	0.408
Total number of observations	73371
Number of reflections	26984	311	2009
<I/σ(I)>	13.4
Completeness [%]	98.5	94.9	98.4
Redundancy	2.7	2.6	2.4
CC(1/2)	0.989	0.984	0.671

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