1OO6
Nitroreductase from e-coli in complex with the dinitrobenzamide prodrug SN23862
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 97 |
| Detector technology | CCD |
| Collection date | 2001-05-01 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.93 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 57.690, 57.690, 266.670 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.580 - 2.000 |
| R-factor | 0.231 |
| Rwork | 0.231 |
| R-free | 0.28600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ds7 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.100 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.067 | 0.246 |
| Number of reflections | 23339 | |
| <I/σ(I)> | 20 | 6 |
| Completeness [%] | 73.9 | 73.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 277 | PEG 4000 (25%-29%), 0.1 mM sodium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
