5HCV
Identification of Spirooxindole and Dibenzoxazepine Motifs as Potent Mineralocorticoid Receptor Antagonists
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-28 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.075 |
| Spacegroup name | P 31 |
| Unit cell lengths | 121.501, 121.501, 44.406 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.410 - 2.500 |
| R-factor | 0.17427 |
| Rwork | 0.170 |
| R-free | 0.25571 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2a3i |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.609 |
| Data reduction software | HKL-2000 (701c3.db027) |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.410 | 2.564 |
| High resolution limit [Å] | 2.500 | 2.499 |
| Rmerge | 0.165 | 0.950 |
| Number of reflections | 24098 | |
| <I/σ(I)> | 18.5 | 2.6 |
| Completeness [%] | 100.0 | 99.79 |
| Redundancy | 10.9 | 8.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 294 | 1uL of protein complex at 8-10mg protein/ml is mixed with an equal volume of reservoir solution composed of 100mM Tris-HCl pH=8.0, 200mM NaCl, 5% (v/v) glycerol, 16%(w/v) PEG3350 |
