9GJY
Bacillus licheniformis nitroreductase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-09-22 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 77.106, 115.380, 103.228 |
| Unit cell angles | 90.00, 109.92, 90.00 |
Refinement procedure
| Resolution | 57.690 - 1.620 |
| R-factor | 0.1749 |
| Rwork | 0.173 |
| R-free | 0.20590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.110 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | BALBES |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.330 | 1.650 |
| High resolution limit [Å] | 1.620 | 1.620 |
| Rmerge | 0.081 | 1.611 |
| Rmeas | 0.082 | 1.640 |
| Rpim | 0.015 | 0.303 |
| Number of reflections | 209349 | 10265 |
| <I/σ(I)> | 24.1 | 2 |
| Completeness [%] | 97.5 | 95.8 |
| Redundancy | 28.5 | 29.1 |
| CC(1/2) | 1.000 | 0.927 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 291 | 13% PEG 4K, 0.1M sodium acetate pH 4.6, 0.2M ammonium sulphate, 1mM FMN |
