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5OQ8

Structure of CHK1 12-pt. mutant complex with arylbenzamide LRRK2 inhibitor

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I02
Synchrotron siteDiamond
BeamlineI02
Temperature [K]100
Detector technologyPIXEL
Collection date2012-08-03
DetectorDECTRIS PILATUS3 6M
Wavelength(s)0.9795
Spacegroup nameP 1 21 1
Unit cell lengths44.880, 65.860, 55.060
Unit cell angles90.00, 99.58, 90.00
Refinement procedure
Resolution40.000 - 2.000
R-factor0.1669
Rwork0.165
R-free0.19980
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)5op2
RMSD bond length0.018
RMSD bond angle1.898
Data scaling softwareAimless (0.1.16)
Refinement softwareREFMAC (5.8.0158)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]44.25044.2502.020
High resolution limit [Å]1.9708.8101.970
Rmerge0.0740.0250.786
Rmeas0.0910.0300.978
Rpim0.0530.0180.573
Total number of observations61075
Number of reflections220772511638
<I/σ(I)>10.9
Completeness [%]98.492.199.3
Redundancy2.82.62.7
CC(1/2)0.9960.9970.379
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP6.52937% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol

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