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 |