4AR5
X-ray crystallographic structure of the oxidised form perdeuterated Pyrococcus furiosus rubredoxin in D2O at 295K (in quartz capillary) to 1.00 Angstrom resolution.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 295 |
| Detector technology | PIXEL |
| Collection date | 2011-03-03 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 34.361, 35.316, 43.993 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.540 - 1.000 |
| R-factor | 0.1099 |
| Rwork | 0.110 |
| R-free | 0.11890 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 100 K 0.80 A RESOLUTION OXIDISED PF RUBREDOXIN STRUCTURE. |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.229 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.320 | 1.050 |
| High resolution limit [Å] | 1.000 | 1.000 |
| Rmerge | 0.040 | 0.470 |
| Number of reflections | 28427 | |
| <I/σ(I)> | 11.4 | 2.1 |
| Completeness [%] | 96.7 | 98 |
| Redundancy | 3.3 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | pH 6.5 |
