8QYG
Crystal structure of Nitroreductase from Bacillus tequilensis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-04-14 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9655 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.472, 84.279, 100.606 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.500 - 1.150 |
| R-factor | 0.12431 |
| Rwork | 0.123 |
| R-free | 0.14907 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.811 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.500 | 1.170 |
| High resolution limit [Å] | 1.150 | 1.150 |
| Rmerge | 0.075 | 0.575 |
| Rmeas | 0.088 | 0.679 |
| Rpim | 0.044 | 0.354 |
| Total number of observations | 26982 | |
| Number of reflections | 157718 | 7745 |
| <I/σ(I)> | 10 | 1.9 |
| Completeness [%] | 99.6 | |
| Redundancy | 3.8 | 3.5 |
| CC(1/2) | 0.998 | 0.760 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 0.2 M Magnesium chloride, 20% PEG3350, MES buffer Ph 6.0 |
