4ZYC
Discovery of dihydroisoquinolinone derivatives as novel inhibitors of the p53-MDM2 interaction with a distinct binding mode: Hdm2 (MDM2) complexed with cpd5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-11-07 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.97940 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.020, 49.780, 75.287 |
| Unit cell angles | 90.00, 92.77, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.950 |
| R-factor | 0.2222 |
| Rwork | 0.220 |
| R-free | 0.25870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dij |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.057 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0063) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.020 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.056 | 0.250 |
| Total number of observations | 112750 | |
| Number of reflections | 21169 | |
| <I/σ(I)> | 31.07 | 4.21 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 5.3 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | reservoir: 2.2M ammonium sulphate, 0.2M KNa tartrate, protein: 10mg/ml Hdm2 in 50mM TRIS pH 8.0, 200mM NaCl, 1mM TCEP, 10% glycerol, drop: 0.2ul reservoir + 0.2ul protein |
