6HRZ
EthR2 in complex with compound 4 (BDM72170)
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 | 2017-10-27 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 109.910, 40.720, 108.930 |
| Unit cell angles | 90.00, 95.67, 90.00 |
Refinement procedure
| Resolution | 54.750 - 1.570 |
| R-factor | 0.20864 |
| Rwork | 0.208 |
| R-free | 0.22871 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5n7o |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.878 |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.750 | 1.610 |
| High resolution limit [Å] | 1.570 | 1.570 |
| Rmeas | 0.040 | 0.548 |
| Number of reflections | 66857 | 4922 |
| <I/σ(I)> | 16.98 | 2.37 |
| Completeness [%] | 98.7 | 99 |
| Redundancy | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2-0.4M ammonium chloride, 0.1M MES, 20%(W/V) PEG6000 |
