4M1O
Crystal Structure of small molecule vinylsulfonamide 7 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 | 2011-10-13 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9999 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 68.333, 84.163, 86.432 |
Unit cell angles | 90.00, 110.95, 90.00 |
Refinement procedure
Resolution | 23.516 - 1.571 |
R-factor | 0.184 |
Rwork | 0.183 |
R-free | 0.20170 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3gft |
RMSD bond length | 0.007 |
RMSD bond angle | 1.126 |
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] | 1.570 | 1.570 |
Rmerge | 0.062 | 0.370 |
Number of reflections | 63323 | |
<I/σ(I)> | 15.212 | 3.429 |
Completeness [%] | 99.6 | 99.9 |
Redundancy | 3.7 | 3.6 |
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 |