4UIO
Structure of the Salmonella typhi Type I Dehydroquinase covalently inhibited by a 3-dehydroquinic acid derivative
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM30A |
| Synchrotron site | ESRF |
| Beamline | BM30A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-07-17 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 67.399, 42.327, 84.828 |
| Unit cell angles | 90.00, 105.13, 90.00 |
Refinement procedure
| Resolution | 37.630 - 1.350 |
| R-factor | 0.17525 |
| Rwork | 0.174 |
| R-free | 0.21413 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qfe |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.469 |
| Data reduction software | XDS |
| Data scaling software | SCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.480 | 1.420 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.070 | 0.400 |
| Number of reflections | 50525 | |
| <I/σ(I)> | 12.8 | 3.5 |
| Completeness [%] | 99.3 | 99.3 |
| Redundancy | 3.6 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.5 | 25% (W/V) PEG 3350, 0.1 M BIS-TRIS PH 5.5, 0.2 M MAGNESIUM CHLORIDE |
