5OCT
Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-25 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 63.490, 118.450, 155.360 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.720 - 2.070 |
| R-factor | 0.18936 |
| Rwork | 0.188 |
| R-free | 0.21843 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3gft |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.802 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 41.720 |
| High resolution limit [Å] | 2.070 |
| Rmerge | 0.200 |
| Rpim | 0.067 |
| Number of reflections | 72162 |
| <I/σ(I)> | 12.2 |
| Completeness [%] | 100.0 |
| Redundancy | 12.9 |
| CC(1/2) | 0.998 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 8-15% w/v PEG 3350 and 0.2 M lithium citrate |
