6HSE
Structure of dithionite-reduced RsrR in spacegroup P2(1)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-21 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.87313 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 36.270, 94.110, 97.800 |
| Unit cell angles | 90.00, 93.76, 90.00 |
Refinement procedure
| Resolution | 47.000 - 2.300 |
| R-factor | 0.23 |
| Rwork | 0.229 |
| R-free | 0.26140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | D_1200012168 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.522 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.050 | 47.050 | 2.380 |
| High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
| Rmerge | 0.161 | 0.035 | 2.177 |
| Rmeas | 0.179 | 0.039 | 2.410 |
| Rpim | 0.076 | 0.017 | 1.022 |
| Total number of observations | 155123 | ||
| Number of reflections | 29137 | 517 | 2838 |
| <I/σ(I)> | 8.9 | ||
| Completeness [%] | 99.8 | 99.4 | 99.6 |
| Redundancy | 5.3 | 5 | 5.5 |
| CC(1/2) | 0.995 | 0.998 | 0.301 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | NaCl, PEG6000, MES, dithionite, anaerobic |
