4CNO
Structure of the Salmonella typhi Type I dehydroquinase inhibited by a 3-dehydroquinic 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 | 2013-10-08 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 78.670, 39.406, 155.130 |
| Unit cell angles | 90.00, 104.68, 90.00 |
Refinement procedure
| Resolution | 150.070 - 1.500 |
| R-factor | 0.18177 |
| Rwork | 0.180 |
| R-free | 0.21363 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qfe |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.276 |
| 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] | 150.070 | 1.580 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.040 | 0.320 |
| Number of reflections | 131130 | |
| <I/σ(I)> | 14.2 | 2.1 |
| Completeness [%] | 88.4 | 50.7 |
| Redundancy | 2.9 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.2 | 32% PEG 4000, 0.1 M NA-CITRATE PH 5.2 |
