7PCD
HER2 IN COMPLEX WITH A COVALENT INHIBITOR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-10-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 34.009, 94.471, 80.325 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 61.190 - 1.770 |
| R-factor | 0.2101 |
| Rwork | 0.207 |
| R-free | 0.24060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rcd |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.438 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.190 | 2.020 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.064 | 0.438 |
| Rmeas | 0.071 | 0.038 |
| Number of reflections | 24847 | 90 |
| <I/σ(I)> | 10.65 | 3.19 |
| Completeness [%] | 95.4 | 97.6 |
| Redundancy | 5.1 | 5.1 |
| CC(1/2) | 0.999 | 0.999 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.75 | 293 | 18% PEG3350, 50mM ammonium tartrate, 150mM sodium tartrate and 100mM BIS-TRIS |
