5V9O
KRAS G12C inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-12-08 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 2 3 |
| Unit cell lengths | 90.159, 90.159, 90.159 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.080 - 1.560 |
| R-factor | 0.1815 |
| Rwork | 0.180 |
| R-free | 0.19860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4obe |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.019 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.590 |
| High resolution limit [Å] | 1.560 | 4.230 | 1.560 |
| Rmerge | 0.078 | 0.030 | 2.192 |
| Rmeas | 0.079 | 0.031 | 2.252 |
| Rpim | 0.014 | 0.005 | 0.509 |
| Total number of observations | 1114863 | ||
| Number of reflections | 35091 | ||
| <I/σ(I)> | 5.7 | ||
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 31.8 | 32 | 19 |
| CC(1/2) | 1.000 | 0.511 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 9 | 277 | 0.1M Tris pH9.0, ammonium sulfate 1.6M |
