5LN2
Discovery of a novel class of highly potent inhibitors of the p53-MDM2 interaction by structure-based design starting from a conformational argument
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-09-14 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 56.540, 56.540, 103.953 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 18.510 - 1.580 |
| R-factor | 0.2164 |
| Rwork | 0.215 |
| R-free | 0.24740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4zyf |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.009 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 20.000 |
| High resolution limit [Å] | 1.580 | 1.580 |
| Rmerge | 0.045 | 0.277 |
| Number of reflections | 14090 | |
| <I/σ(I)> | 48 | 10.3 |
| Completeness [%] | 99.8 | 99.1 |
| Redundancy | 22.2 | 14.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 298 | 2.5M (NH4)2SO4, 0.1M NaCitrate |
