6HRY
EthR2 in complex with compound 3 (BDM72719)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-05-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.520, 75.090, 88.480 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.640 - 1.840 |
| R-factor | 0.20975 |
| Rwork | 0.208 |
| R-free | 0.24101 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5n7o |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.554 |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.950 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rmeas | 0.061 | 0.663 |
| Number of reflections | 34594 | 5290 |
| <I/σ(I)> | 18.34 | 2.35 |
| Completeness [%] | 98.9 | 95.2 |
| Redundancy | 5.37 | 5.34 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.2M ammonium chloride, 0.1M MES, 20% (W/V) PEG6000 |
