9HBO
Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations. Compound 51 bound to EGFRinsNPG [V948R]
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-08-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9999 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 139.393, 86.284, 98.062 |
| Unit cell angles | 90.00, 121.81, 90.00 |
Refinement procedure
| Resolution | 32.090 - 2.450 |
| R-factor | 0.228 |
| Rwork | 0.227 |
| R-free | 0.25450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.870 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.13) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | BUSTER (2.11.8 (21-NOV-2022)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 69.740 | 2.550 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Rmerge | 0.140 | 1.450 |
| Rmeas | 0.163 | 1.684 |
| Rpim | 0.082 | 0.844 |
| Total number of observations | 145374 | 16549 |
| Number of reflections | 35948 | 4062 |
| <I/σ(I)> | 7.7 | 1.7 |
| Completeness [%] | 98.7 | |
| Redundancy | 4 | 4.1 |
| CC(1/2) | 0.991 | 0.302 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | PEG 8K 15%w/v , PCPT 0.1M pH 6.5 |
