5U8L
Crystal structure of EGFR kinase domain in complex with a sulfonyl fluoride probe XO44
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 98 |
| Detector technology | PIXEL |
| Collection date | 2016-04-11 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 40.364, 69.977, 110.403 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.110 - 1.600 |
| R-factor | 0.19 |
| Rwork | 0.189 |
| R-free | 0.20200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.800 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | CNX |
| Refinement software | CNX (2005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 110.400 | 1.480 |
| High resolution limit [Å] | 1.410 | 1.410 |
| Rmerge | 0.100 | 1.088 |
| Number of reflections | 58368 | |
| <I/σ(I)> | 10.2 | 2.3 |
| Completeness [%] | 99.9 | 99.6 |
| Redundancy | 6.5 | 6.6 |
| CC(1/2) | 0.997 | 0.838 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | Salt: 0.2 M Ammonium sulfate Buffer: 0.1 M HEPES (pH 7.50) Precipitant: 20.0 %w/v PEG 8000 Precipitant: 5.7 %v/v iso-propanol |
