2BMR
The Crystal Structure of Nitrobenzene Dioxygenase in complex with 3- nitrotoluene
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 | 2004-02-14 |
| Detector | MARRESEARCH |
| Spacegroup name | P 63 |
| Unit cell lengths | 121.625, 121.625, 84.002 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 52.550 - 1.500 |
| R-factor | 0.17 |
| Rwork | 0.169 |
| R-free | 0.19100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2bmo |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.301 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.860 | 1.580 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.080 | 0.330 |
| Number of reflections | 108450 | |
| <I/σ(I)> | 6.7 | 3.1 |
| Completeness [%] | 98.7 | 97.6 |
| Redundancy | 3.3 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 0.1M MES PH, 6% PEG 8000 (W/V), 5MM NICL2, 50 MM 3-NITROTOLUENE. THE 3-NITROTOLUENE WAS PREPARED FROM A 1M STOCK SOLUTION WHERE 3-NITROTOLUENE HAS BEEN DISOLVED IN ETHANOL. |
