8DIL
Crystal structure of putative nitroreductase from Salmonella enterica
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-08-19 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 0.97926 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.588, 72.719, 172.854 |
| Unit cell angles | 90.00, 93.94, 90.00 |
Refinement procedure
| Resolution | 45.090 - 1.800 |
| R-factor | 0.2302 |
| Rwork | 0.228 |
| R-free | 0.27410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bm1 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.561 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 4.880 | 1.800 |
| Rmerge | 0.128 | 0.073 | 0.643 |
| Rmeas | 0.140 | 0.079 | 0.723 |
| Rpim | 0.055 | 0.030 | 0.322 |
| Total number of observations | 571955 | ||
| Number of reflections | 95785 | 4963 | 4627 |
| <I/σ(I)> | 5 | ||
| Completeness [%] | 98.3 | 98.8 | 94.2 |
| Redundancy | 6 | 6.7 | 4.3 |
| CC(1/2) | 0.995 | 0.789 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 20% PEG3350, 0.2M Lithium Citrate |
