5OCO
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 | 2016-01-31 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.600, 118.760, 156.900 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.380 - 1.660 |
R-factor | 0.17989 |
Rwork | 0.179 |
R-free | 0.20544 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3gft |
RMSD bond length | 0.021 |
RMSD bond angle | 2.137 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 59.380 |
High resolution limit [Å] | 1.660 |
Rmerge | 0.108 |
Rpim | 0.032 |
Number of reflections | 140853 |
<I/σ(I)> | 13.6 |
Completeness [%] | 100.0 |
Redundancy | 13.4 |
CC(1/2) | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 291 | 8-15% w/v Polyethylene Glycol 3350 and 0.2 M lithium citrate |