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 |