7KU9
The internal aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase with sodium ion at the metal coordination site, two molecules of F6F inhibitor at the enzyme alpha-site and another F6F molecule at the enzyme beta-site at 1.40 Angstrom resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-05-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 183.259, 58.900, 67.230 |
| Unit cell angles | 90.00, 94.82, 90.00 |
Refinement procedure
| Resolution | 36.790 - 1.400 |
| R-factor | 0.138 |
| Rwork | 0.136 |
| R-free | 0.17700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ht3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.406 |
| Data reduction software | xia2 (0.5.902) |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | MOLREP (11.7.02) |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 91.306 | 1.480 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.061 | 0.438 |
| Rmeas | 0.081 | 0.042 |
| Rpim | 0.041 | 0.021 |
| Total number of observations | 518759 | 18440 |
| Number of reflections | 136186 | 4587 |
| <I/σ(I)> | 8.8 | 18.3 |
| Completeness [%] | 97.1 | 82.2 |
| Redundancy | 3.8 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 298 | 50 mM Bicine-CsOH, 10% PEG 8,000, 2 mM Spermine, pH 7.8 |
