6HRW
EthR2 in complex with compound 1 (BDM14272)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-12-05 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.541870 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.810, 74.570, 88.780 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.760 - 2.450 |
| R-factor | 0.21883 |
| Rwork | 0.216 |
| R-free | 0.27949 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5n7o |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.740 |
| Data reduction software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.600 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Rmeas | 0.235 | 1.203 |
| Number of reflections | 15012 | 2334 |
| <I/σ(I)> | 9.65 | 2.04 |
| Completeness [%] | 99.4 | 97.5 |
| Redundancy | 6.99 | 6.57 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 293 | 0.2 M NaCl, 0.2 M Na citrate and 15% (W/V) PEG-MME 5000 |
