3N2S
Structure of NfrA1 nitroreductase from B. subtilis
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-06-30 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 1 |
| Unit cell lengths | 52.550, 54.810, 90.500 |
| Unit cell angles | 87.68, 87.64, 65.14 |
Refinement procedure
| Resolution | 19.420 - 1.950 |
| R-factor | 0.174 |
| Rwork | 0.173 |
| R-free | 0.19790 |
| Structure solution method | SAD |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.030 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | SHELXS |
| Refinement software | BUSTER (2.8.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.037 | 0.119 |
| Number of reflections | 64071 | |
| <I/σ(I)> | 23.8 | 9.9 |
| Completeness [%] | 95.5 | 86.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.6 | 298 | PEG 4000, 200mM sodium acetate, pH 7.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
