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5V9U

Crystal Structure of small molecule ARS-1620 covalently bound to K-Ras G12C

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsALS BEAMLINE 5.0.3
Synchrotron siteALS
Beamline5.0.3
Temperature [K]100
Detector technologyCCD
Collection date2016-06-18
DetectorADSC QUANTUM 315r
Wavelength(s)0.976484
Spacegroup nameP 1
Unit cell lengths33.440, 39.740, 61.780
Unit cell angles77.48, 81.97, 77.20
Refinement procedure
Resolution60.030 - 1.380
R-factor0.1513
Rwork0.149
R-free0.18930
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)5f2e
RMSD bond length0.025
RMSD bond angle2.477
Data reduction softwareMOSFLM (7.2.0)
Data scaling softwareSCALA (3.3.21)
Phasing softwarePHASER (2.5.6)
Refinement softwareREFMAC (5.8.0073)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]60.03138.0281.450
High resolution limit [Å]1.3804.3601.380
Rmerge0.0250.330
Rmeas0.0640.0330.434
Rpim0.0410.0210.280
Number of reflections58567
<I/σ(I)>10.322.72.3
Completeness [%]94.596.391.1
Redundancy2.22.32.1
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP8.529329% PEG 4000, 0.2 M CaCl2, 0.1 M Tris pH=8.5

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