6HS1
EthR2 in complex with compound 9 (BDM76060)
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) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.460, 74.010, 91.650 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.580 - 1.690 |
| R-factor | 0.21906 |
| Rwork | 0.217 |
| R-free | 0.24885 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5n7o |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.593 |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.580 | 1.720 |
| High resolution limit [Å] | 1.690 | 1.690 |
| Rmeas | 0.056 | 0.827 |
| Number of reflections | 45240 | 2215 |
| <I/σ(I)> | 14.25 | 2.17 |
| Completeness [%] | 99.0 | 98.8 |
| Redundancy | 4.6 | 4.8 |
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) PEG600 |
