6B0Y
Crystal Structure of small molecule ARS-917 covalently bound to K-Ras G12C
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-02-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 1 |
Unit cell lengths | 33.430, 39.660, 61.850 |
Unit cell angles | 77.45, 81.71, 77.12 |
Refinement procedure
Resolution | 37.943 - 1.430 |
R-factor | 0.1755 |
Rwork | 0.174 |
R-free | 0.20740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5f2e |
RMSD bond length | 0.021 |
RMSD bond angle | 2.207 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA (3.3.21) |
Phasing software | PHASER (2.5.6) |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.943 | 37.943 | 1.510 |
High resolution limit [Å] | 1.430 | 4.520 | 1.430 |
Rmerge | 0.053 | 0.281 | |
Rmeas | 0.108 | 0.075 | 0.397 |
Rpim | 0.076 | 0.053 | 0.281 |
Number of reflections | 51554 | 1711 | 7305 |
<I/σ(I)> | 5.5 | 9.6 | 2 |
Completeness [%] | 92.7 | 96.6 | 89.9 |
Redundancy | 1.6 | 1.7 | 1.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 27% PEG 4000, 0.2 M CaCl2, 0.1 M Tris pH=8.5 |