3W79
Crystal Structure of azoreductase AzrC in complex with sulfone-modified azo dye Orange I
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-04 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 191.144, 56.567, 105.096 |
| Unit cell angles | 90.00, 115.72, 90.00 |
Refinement procedure
| Resolution | 36.720 - 2.400 |
| R-factor | 0.21503 |
| Rwork | 0.214 |
| R-free | 0.24288 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3w77 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.516 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.490 |
| High resolution limit [Å] | 2.400 | 5.170 | 2.400 |
| Rmerge | 0.128 | 0.068 | 0.495 |
| Number of reflections | 39733 | ||
| <I/σ(I)> | 8 | ||
| Completeness [%] | 99.5 | 99.6 | 98.6 |
| Redundancy | 5.5 | 5.5 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | PEG 600, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
