6AGX
The cocrystal structure of FGFR2 bound with compound 14 harboring 5H-pyrrolo[2,3-b]pyrazine scaffold
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-05-11 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9793 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 88.317, 78.270, 99.251 |
Unit cell angles | 90.00, 96.47, 90.00 |
Refinement procedure
Resolution | 45.220 - 2.950 |
R-factor | 0.2537 |
Rwork | 0.251 |
R-free | 0.29840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4j95 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.147 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 3.000 |
High resolution limit [Å] | 2.950 | 8.000 | 2.950 |
Rmerge | 0.117 | 0.038 | 0.753 |
Rmeas | 0.147 | 0.048 | 0.956 |
Rpim | 0.088 | 0.029 | 0.580 |
Number of reflections | 27621 | 1356 | 1355 |
<I/σ(I)> | 6.8 | ||
Completeness [%] | 96.1 | 89.8 | 97.8 |
Redundancy | 2.5 | 2.4 | 2.5 |
CC(1/2) | 0.983 | 0.440 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 6.5 | 298 | 0.2M Ammonium sulfate, 0.1M MES pH 6.5, 30%(w/v) PEG 5000 MME |