3T0L
Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-05-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9778 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.440, 112.790, 62.650 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.620 - 1.600 |
| R-factor | 0.1584 |
| Rwork | 0.157 |
| R-free | 0.18950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.021 |
| RMSD bond angle | 1.997 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.620 | 45.620 | 1.700 |
| High resolution limit [Å] | 1.600 | 12.000 | 1.600 |
| Rmerge | 0.050 | 0.033 | 0.404 |
| Number of reflections | 38584 | 109 | 6363 |
| <I/σ(I)> | 23.88 | 52.31 | 5.85 |
| Completeness [%] | 99.2 | 92.4 | 99.4 |
| Redundancy | 8.78 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.7 | 277 | 0.095M HEPES Na salt, 0.19M calcium chloride, 5% glycerol, 28% PEG 400, pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
