8B2C
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 | 2015-04-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00556 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 42.713, 47.080, 105.200 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.600 - 1.550 |
| Rwork | 0.167 |
| R-free | 0.19970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4cnn |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.758 |
| Data reduction software | XDS (November 3, 2014) |
| 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] | 105.200 | 1.630 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.036 | 0.398 |
| Rmeas | 0.041 | 0.452 |
| Rpim | 0.019 | 0.209 |
| Number of reflections | 28123 | 3317 |
| <I/σ(I)> | 22.6 | 3.4 |
| Completeness [%] | 89.4 | 73.4 |
| Redundancy | 4.1 | 3.8 |
| CC(1/2) | 1.000 | 0.903 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 26 % (w/v) PEG 2000 MME, 0.1 M HEPES-NaOH |
