4M1S
Crystal Structure of small molecule vinylsulfonamide 13 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 | 68.493, 84.821, 86.778 |
Unit cell angles | 90.00, 110.93, 90.00 |
Refinement procedure
Resolution | 21.945 - 1.552 |
R-factor | 0.1802 |
Rwork | 0.180 |
R-free | 0.19680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3gft |
RMSD bond length | 0.008 |
RMSD bond angle | 1.153 |
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 | 1.580 |
High resolution limit [Å] | 1.550 | 1.550 |
Rmerge | 0.036 | 0.392 |
Number of reflections | 66360 | |
<I/σ(I)> | 28.644 | 2.949 |
Completeness [%] | 99.4 | 99.3 |
Redundancy | 3.6 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293 | 32% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K |