4ZYI
Discovery of NVP-CGM097 - a highly potent and selective MDM2 inhibitor undergoing phase 1 clinical trials in p53wt tumors: Hdm2 (MDM2) complexed with cpd2
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 | 2009-02-13 |
Detector | MARRESEARCH |
Wavelength(s) | 1.00001 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 55.748, 55.748, 107.324 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 1.670 |
R-factor | 0.2394 |
Rwork | 0.239 |
R-free | 0.24670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4zyc |
RMSD bond length | 0.009 |
RMSD bond angle | 1.155 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP (9.4.09) |
Refinement software | REFMAC (5.5.0063) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.730 |
High resolution limit [Å] | 1.670 | 1.670 |
Rmerge | 0.047 | 0.340 |
Total number of observations | 410905 | |
Number of reflections | 12116 | |
<I/σ(I)> | 94.14 | 7.49 |
Completeness [%] | 99.9 | 100 |
Redundancy | 33.9 | 23.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.7 | 298 | reservoir: 2.2M AmmoniumSulfate, 0.1M cictric acid, pH4.7. protein: 7mg/ml Hdm2 in 50mM TRIS pH8.0, 200mM NaCl, 1mM TCEP, 10% glycerol. drop: 1ul reservoir + 1ul protein |