9GJX
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 | 2022-01-22 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 76.776, 115.807, 103.807 |
| Unit cell angles | 90.00, 110.29, 90.00 |
Refinement procedure
| Resolution | 19.860 - 2.400 |
| R-factor | 0.1642 |
| Rwork | 0.161 |
| R-free | 0.21930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.860 | 2.460 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.094 | 0.849 |
| Rmeas | 0.102 | 0.919 |
| Rpim | 0.039 | 0.350 |
| Number of reflections | 66476 | 4455 |
| <I/σ(I)> | 12.1 | 1.9 |
| Completeness [%] | 99.8 | |
| Redundancy | 6.7 | 6.9 |
| CC(1/2) | 0.998 | 0.824 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 291 | 13% PEG4K, 0.1M sodium acetate pH 4.6, 0.2M ammonium sulphate, 1mM FMN. Crystals were soaked for 30 minutes in a mixture of well solution and 5% 100mM CB1954 dissolved in DMSO |
