4LYF
Crystal Structure of small molecule vinylsulfonamide 8 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 | 2011-10-12 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9999 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 68.265, 83.835, 86.186 |
Unit cell angles | 90.00, 110.90, 90.00 |
Refinement procedure
Resolution | 24.892 - 1.568 |
R-factor | 0.17 |
Rwork | 0.169 |
R-free | 0.19220 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.181 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.3.0) |
Refinement software | PHENIX (dev_1402) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.000 | 1.600 |
High resolution limit [Å] | 1.568 | 1.570 |
Rmerge | 0.053 | 0.368 |
Number of reflections | 63346 | |
<I/σ(I)> | 21.219 | 3.476 |
Completeness [%] | 99.9 | 100 |
Redundancy | 3.7 | 3.7 |
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 |