4JWR
Co-crystal structure of MDM2 with inhibitor {(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-01-24 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 56.446, 97.796, 104.194 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.900 - 2.350 |
| R-factor | 0.2365 |
| Rwork | 0.235 |
| R-free | 0.26610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4jv9 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.106 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.430 |
| High resolution limit [Å] | 2.350 | 5.060 | 2.350 |
| Rmerge | 0.124 | 0.061 | 0.727 |
| Number of reflections | 12411 | ||
| <I/σ(I)> | 7.9 | ||
| Completeness [%] | 99.8 | 99.7 | 98.7 |
| Redundancy | 5.5 | 5.2 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 277 | 100 mM citrate, pH 5.0, 1.9-2.4 M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
