4CLM
Structure of Salmonella typhi type I dehydroquinase irreversibly inhibited with a 1,3,4-trihydroxyciclohexane-1-carboxylic acid derivative
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 | 2013-03-08 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.590, 44.470, 84.980 |
| Unit cell angles | 90.00, 95.17, 90.00 |
Refinement procedure
| Resolution | 47.210 - 1.400 |
| R-factor | 0.12168 |
| Rwork | 0.120 |
| R-free | 0.15498 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qfe |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.533 |
| 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] | 47.170 | 1.480 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.060 | 0.220 |
| Number of reflections | 85495 | |
| <I/σ(I)> | 12.8 | 4.1 |
| Completeness [%] | 96.0 | 76.1 |
| Redundancy | 3.6 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.6 | 34% PEG 4000, 0.1 M CITRATE-PHOSPHATE PH 5.6 |
