2BMQ
The Crystal Structure of Nitrobenzene Dioxygenase in complex with nitrobenzene
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX II BEAMLINE I711 |
| Synchrotron site | MAX II |
| Beamline | I711 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-11-22 |
| Detector | MARRESEARCH |
| Spacegroup name | P 63 |
| Unit cell lengths | 121.533, 121.533, 84.179 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 27.000 - 1.550 |
| R-factor | 0.169 |
| Rwork | 0.167 |
| R-free | 0.19200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2bmo |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.306 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.630 | 1.630 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.080 | 0.510 |
| Number of reflections | 99964 | |
| <I/σ(I)> | 6.7 | 1.4 |
| Completeness [%] | 98.5 | 99.7 |
| Redundancy | 5.1 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 0.1M HEPES PH 6.5, 6% PEG 8000 (W/V), 5MM NISO4, 50 MM NITROBENZENE. THE NITROBENZENE WAS PREPARED FROM A 1M STOCKSOLUTION WHERE NITROBENZENE WAS DISOLVED IN ETHANOL. |
