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 |