4LYH
Crystal Structure of small molecule vinylsulfonamide 9 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 | 2012-11-13 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 68.029, 83.525, 86.975 |
Unit cell angles | 90.00, 111.13, 90.00 |
Refinement procedure
Resolution | 19.122 - 1.371 |
R-factor | 0.1653 |
Rwork | 0.165 |
R-free | 0.18820 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.023 |
RMSD bond angle | 1.932 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.5.2) |
Refinement software | PHENIX (dev_1402) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.390 |
High resolution limit [Å] | 1.370 | 1.370 |
Rmerge | 0.051 | 0.363 |
Number of reflections | 94659 | |
<I/σ(I)> | 21.547 | 3.675 |
Completeness [%] | 99.9 | 100 |
Redundancy | 3.9 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 1.9M (NH4)2SO4, 0.2M NaCl, 0.1M Na-cacodylate, pH 6.5, vapor diffusion, hanging drop, temperature 293K |