5V9U
Crystal Structure of small molecule ARS-1620 covalently bound to K-Ras G12C
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-06-18 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.976484 |
Spacegroup name | P 1 |
Unit cell lengths | 33.440, 39.740, 61.780 |
Unit cell angles | 77.48, 81.97, 77.20 |
Refinement procedure
Resolution | 60.030 - 1.380 |
R-factor | 0.1513 |
Rwork | 0.149 |
R-free | 0.18930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5f2e |
RMSD bond length | 0.025 |
RMSD bond angle | 2.477 |
Data reduction software | MOSFLM (7.2.0) |
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] | 60.031 | 38.028 | 1.450 |
High resolution limit [Å] | 1.380 | 4.360 | 1.380 |
Rmerge | 0.025 | 0.330 | |
Rmeas | 0.064 | 0.033 | 0.434 |
Rpim | 0.041 | 0.021 | 0.280 |
Number of reflections | 58567 | ||
<I/σ(I)> | 10.3 | 22.7 | 2.3 |
Completeness [%] | 94.5 | 96.3 | 91.1 |
Redundancy | 2.2 | 2.3 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 29% PEG 4000, 0.2 M CaCl2, 0.1 M Tris pH=8.5 |