5AI3
X-ray structure of 113Cd-substituted Perdeuterated Pyrococcus furiosus rubredoxin to 1.02A resolution at 295K in a quartz capillary
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 295 |
| Detector technology | PIXEL |
| Collection date | 2013-07-18 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 34.443, 35.141, 43.785 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.406 - 1.020 |
| R-factor | 0.1075 |
| Rwork | 0.106 |
| R-free | 0.12640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.365 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.780 | 1.080 |
| High resolution limit [Å] | 1.020 | 1.020 |
| Rmerge | 0.030 | 0.710 |
| Number of reflections | 25412 | |
| <I/σ(I)> | 25.4 | 3 |
| Completeness [%] | 91.8 | 82.7 |
| Redundancy | 6.2 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 3.8 M NAH2PO4, 3.8M K2HPO4 IN MORE THAN 99.7 PERCENT PURE D2O, pH 6.5 |
