5SYS
c-Src V281C bound to N-[3-({6-[(1E)-2-cyano-3-(methylamino)-3-oxoprop-1-en-1-yl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-06-02 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 1 |
| Unit cell lengths | 41.813, 63.857, 75.625 |
| Unit cell angles | 77.87, 90.10, 89.83 |
Refinement procedure
| Resolution | 73.940 - 2.800 |
| R-factor | 0.2881 |
| Rwork | 0.286 |
| R-free | 0.33390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3uqg |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.423 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.15) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 73.940 | 43.410 | 2.970 |
| High resolution limit [Å] | 2.800 | 8.400 | 2.800 |
| Rmerge | 0.176 | 0.042 | 1.334 |
| Rmeas | 0.209 | 0.049 | 1.578 |
| Rpim | 0.111 | 0.025 | 0.833 |
| Total number of observations | 54004 | 2040 | 8597 |
| Number of reflections | 16285 | ||
| <I/σ(I)> | 5.7 | 20.7 | 1 |
| Completeness [%] | 86.6 | 85 | 85.6 |
| Redundancy | 3.3 | 3.5 | 3.3 |
| CC(1/2) | 0.987 | 0.999 | 0.498 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 100 mM MES pH 6, 8% PEG 3350, 10 mM NaOAc, 14% glycerol, 10 mM DTT |
