8F1X
EGFR kinase in complex with mobocertinib (TAK-788)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-02-14 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | I 2 3 |
Unit cell lengths | 145.431, 145.431, 145.431 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.420 - 2.300 |
R-factor | 0.2048 |
Rwork | 0.204 |
R-free | 0.22590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2gs2 |
RMSD bond length | 0.002 |
RMSD bond angle | 0.493 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.420 | 2.340 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.074 | 0.777 |
Rmeas | 0.082 | 0.865 |
Rpim | 0.035 | 0.373 |
Total number of observations | 117782 | 5954 |
Number of reflections | 22536 | 1146 |
<I/σ(I)> | 12.8 | 1.1 |
Completeness [%] | 98.6 | |
Redundancy | 5.2 | 5.2 |
CC(1/2) | 0.998 | 0.629 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1 M MES pH=6.5, 1.1 M Sodium Citrate |