4RWK
Crystal structure of V561M FGFR1 gatekeeper mutation (C488A, C584S, V561M) in complex with N-{3-[2-(3,5-DIMETHOXYPHENYL)ETHYL]-1H-PYRAZOL-5-YL}-4-[(3R,5S)-3,5-DIMETHYLPIPERAZIN-1-YL]BENZAMIDE (AZD4547)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 77 |
Detector technology | CCD |
Collection date | 2014-06-27 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.075 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 211.424, 49.397, 66.502 |
Unit cell angles | 90.00, 107.26, 90.00 |
Refinement procedure
Resolution | 47.982 - 2.982 |
R-factor | 0.2439 |
Rwork | 0.238 |
R-free | 0.29860 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4rwi |
RMSD bond length | 0.003 |
RMSD bond angle | 0.673 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 3.030 |
High resolution limit [Å] | 2.980 | 8.080 | 2.980 |
Rmerge | 0.041 | 0.337 | |
Number of reflections | 13606 | ||
<I/σ(I)> | 17.095 | ||
Completeness [%] | 99.2 | 100 | 92.2 |
Redundancy | 3.7 | 3.5 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 293 | 0.1 M MES pH 6.6, 34% PEG 8000, 0.2 M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 293K |