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 |