6NVK
FGFR4 complex with BLU-554, N-((3S,4S)-3-((6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)tetrahydro-2H-pyran-4-yl)acrylamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-09-22 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 63.494, 63.494, 181.997 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.540 - 2.300 |
| R-factor | 0.2162 |
| Rwork | 0.214 |
| R-free | 0.26589 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4xcu |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.555 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.540 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rpim | 0.059 | |
| Number of reflections | 17427 | 1658 |
| <I/σ(I)> | 8.9 | 1.4 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 13.1 | 12.8 |
| CC(1/2) | 0.997 | 0.583 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 277 | 100mM Bis-tris pH4.5, 200mM Lithium sulfate, 16% PEG 3350 |
