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 |