4M1Y
Crystal Structure of small molecule vinylsulfonamide 15 covalently bound to K-Ras G12C
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-08-12 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 68.121, 83.540, 86.224 |
Unit cell angles | 90.00, 110.88, 90.00 |
Refinement procedure
Resolution | 23.379 - 1.491 |
R-factor | 0.1675 |
Rwork | 0.167 |
R-free | 0.19080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3gft |
RMSD bond length | 0.008 |
RMSD bond angle | 1.194 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.5.0) |
Refinement software | PHENIX (dev_1402) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.000 | 1.520 |
High resolution limit [Å] | 1.490 | 1.490 |
Rmerge | 0.031 | 0.381 |
Number of reflections | 71411 | |
<I/σ(I)> | 31.189 | 3.673 |
Completeness [%] | 97.6 | 96.2 |
Redundancy | 3.8 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293 | 31% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K |