6S8A
Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19h
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-02-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9791 |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 142.000, 142.000, 142.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.900 - 2.600 |
| R-factor | 0.1866 |
| Rwork | 0.185 |
| R-free | 0.20740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5j9z |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.745 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.900 | 2.700 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmeas | 0.079 | 1.802 |
| Number of reflections | 14819 | 1572 |
| <I/σ(I)> | 25.86 | 2.04 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 19.95 | 21.13 |
| CC(1/2) | 1.000 | 0.738 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.15 K-Na-tartrate, 100 mM Na-MES (pH 6.5), 2 % 1,3-Propanediol, 5.3 mg/ml EGFR T790M/C797 (in 100 mM NaCl, 25mM Tris-HCl, 10 % Glycerol, 1mM TCEP, pH 8.0), 1 ul reservoir + 1 ul protein solution |
