8B2B
Crystal structure of type I dehydroquinase from Salmonella typhi inhibited by an epoxide derivative
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-10-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97926 |
| Spacegroup name | P 1 |
| Unit cell lengths | 42.503, 43.626, 72.372 |
| Unit cell angles | 84.25, 85.97, 60.94 |
Refinement procedure
| Resolution | 38.051 - 1.900 |
| Rwork | 0.218 |
| R-free | 0.27830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4cnn |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.588 |
| Data reduction software | XDS (Jan 31, 2020) |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 71.990 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.056 | 0.277 |
| Rmeas | 0.079 | 0.392 |
| Rpim | 0.056 | 0.277 |
| Number of reflections | 33302 | 4751 |
| <I/σ(I)> | 6.7 | 1.9 |
| Completeness [%] | 93.5 | 91.4 |
| Redundancy | 1.8 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 12% (w/v) PEG 2000 MME, 0.1 M MES-NaOH |
