4G39
Mutational analysis of sulfite reductase hemoprotein reveals the mechanism for coordinated electron and proton transfer
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-10-16 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.598, 77.045, 86.851 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.400 |
| R-factor | 0.1782 |
| Rwork | 0.173 |
| R-free | 0.23750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.316 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | PHENIX (1.7.1_743) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 20.000 | 20.000 | 2.590 |
| High resolution limit [Å] | 2.400 | 5.350 | 2.500 |
| Rmerge | 0.085 | 0.039 | 0.352 |
| Number of reflections | 23255 | ||
| <I/σ(I)> | 11.6 | ||
| Completeness [%] | 85.9 | 95.9 | 41.3 |
| Redundancy | 3.3 | 3.7 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.6 | 293 | 65 mM KPi/22% PEG8000, pH 7.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
