6HS2
EthR2 in complex with compound 31 (BDM76150)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-11-30 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.96600 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.480, 73.570, 91.100 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.850 - 1.870 |
| R-factor | 0.22093 |
| Rwork | 0.220 |
| R-free | 0.24931 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5n7o |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.509 |
| Data reduction software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.850 | 1.900 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmeas | 0.052 | 0.869 |
| Number of reflections | 33585 | 1659 |
| <I/σ(I)> | 17.12 | 1.95 |
| Completeness [%] | 99.5 | 99.5 |
| Redundancy | 4.9 | 4.6 |
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 |
