6S89
Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19g
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 | 143.830, 143.830, 143.830 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.520 - 2.701 |
R-factor | 0.1906 |
Rwork | 0.188 |
R-free | 0.23370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5j9z |
RMSD bond length | 0.007 |
RMSD bond angle | 0.989 |
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] | 41.520 | 2.800 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmeas | 0.119 | 2.089 |
Number of reflections | 13758 | 1398 |
<I/σ(I)> | 14.64 | 1.17 |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 10.01 | 9.59 |
CC(1/2) | 0.999 | 0.475 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 1.35 K-Na-tartrate, 100 mM Na-MES (pH 6.5), 2 % 1,3-Propanediol, 5.5 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 |