10JT
CRYSTAL STRUCTURE OF KIRSTEN RAT SARCOMA G12C COMPLEXED WITH GMPPNP AND COVALENTLY BOUND TO 1-[(2R,3R)-3-{[(7P)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{ [(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d] pyrimidin-4-yl](methyl)amino}-2-methylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-09-01 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.99999 |
| Spacegroup name | P 1 |
| Unit cell lengths | 33.361, 39.927, 62.053 |
| Unit cell angles | 77.46, 81.68, 77.58 |
Refinement procedure
| Resolution | 18.550 - 1.489 |
| R-factor | 0.2048 |
| Rwork | 0.204 |
| R-free | 0.22680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | XDS (Jan 10, 2022) |
| Data scaling software | Aimless (0.7.9) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 60.251 | 60.251 | 1.656 |
| High resolution limit [Å] | 1.489 | 4.827 | 1.489 |
| Rmerge | 0.049 | 0.036 | 0.294 |
| Rmeas | 0.058 | 0.043 | 0.358 |
| Rpim | 0.032 | 0.024 | 0.201 |
| Total number of observations | 93261 | 4830 | 4231 |
| Number of reflections | 29172 | 1459 | 1459 |
| <I/σ(I)> | 15.63 | 29.41 | 4.46 |
| Completeness [%] | 66.2 | 99.6 | 16.4 |
| Completeness (spherical) [%] | 58.7 | 99.6 | 10.7 |
| Completeness (ellipsoidal) [%] | 66.2 | 99.6 | 16.4 |
| Redundancy | 3.2 | 3.31 | 2.9 |
| CC(1/2) | 0.997 | 0.996 | 0.892 |
| Anomalous completeness (spherical) | 52.5 | 94.8 | 8.4 |
| Anomalous completeness | 59.4 | 94.8 | 13.4 |
| Anomalous redundancy | 1.7 | 1.7 | 1.6 |
| CC(ano) | -0.046 | 0.149 | -0.067 |
| |DANO|/σ(DANO) | 0.8 | 0.9 | 0.7 |
| Diffraction limits | Principal axes of ellipsoid fitted to diffraction cut-off surface |
| 1.476 Å | 0.935, 0.935, 0.935 |
| 1.665 Å | -0.036, -0.036, -0.036 |
| 1.524 Å | 0.352, 0.352, 0.352 |
| Criteria used in determination of diffraction limits | local <I/sigmaI> ≥ 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 100 MM HEPES, pH 7.5, 30% (w/v) PEG 4000, 200 MM calcium chloride dihyrate |
