4CNP
Structure of the Salmonella typhi type I dehydroquinase inhibited by a 3-epiquinic 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 | 2013-11-08 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.216, 44.473, 84.702 |
| Unit cell angles | 90.00, 95.20, 90.00 |
Refinement procedure
| Resolution | 51.170 - 1.150 |
| R-factor | 0.13396 |
| Rwork | 0.133 |
| R-free | 0.16031 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qfe |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.354 |
| 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] | 84.350 | 1.210 |
| High resolution limit [Å] | 1.150 | 1.150 |
| Rmerge | 0.050 | 0.330 |
| Number of reflections | 156242 | |
| <I/σ(I)> | 12.9 | 3.2 |
| Completeness [%] | 98.6 | 95.9 |
| Redundancy | 3.1 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.4 | 30% PEG 4000, 0.1 M CITRATE-PHOSPHATE PH 6.4 |
