7KIA
Crystal structure of FGFR2 kinase domain gatekeeper mutant V564F in complex with covalent compound 19
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X17B1 |
| Synchrotron site | NSLS |
| Beamline | X17B1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-06-05 |
| Detector | DECTRIS PILATUS3 R CdTe 300K |
| Wavelength(s) | 0.92009 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 105.980, 117.300, 63.810 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.010 - 2.220 |
| R-factor | 0.2 |
| Rwork | 0.199 |
| R-free | 0.22320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ri1 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.241 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 58.650 | 58.650 | 2.280 |
| High resolution limit [Å] | 2.220 | 9.930 | 2.220 |
| Rmerge | 0.123 | 0.048 | 1.242 |
| Rmeas | 0.133 | 0.052 | 1.330 |
| Rpim | 0.048 | 0.020 | 0.473 |
| Total number of observations | 298777 | 3479 | 23025 |
| Number of reflections | 40121 | 537 | 2936 |
| <I/σ(I)> | 9.8 | 25.5 | 1.7 |
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 7.4 | 6.5 | 7.8 |
| CC(1/2) | 0.997 | 0.997 | 0.636 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4 | 298 | 12% w/v PEG 8000, 0.1M Sodium Citrate pH 4.0 |
