7M3S
The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2021-01-18 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 183.518, 58.598, 67.098 |
| Unit cell angles | 90.00, 95.18, 90.00 |
Refinement procedure
| Resolution | 39.410 - 1.550 |
| R-factor | 0.1781 |
| Rwork | 0.177 |
| R-free | 0.20090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ht3 |
| Data reduction software | xia2 (0.5.902) |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | MOLREP (11.7.02) |
| Refinement software | PHENIX (1.19-4092) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 91.018 | 39.115 | 1.630 |
| High resolution limit [Å] | 1.550 | 4.900 | 1.550 |
| Rmerge | 0.039 | 0.028 | 0.146 |
| Rmeas | 0.064 | 0.054 | 0.222 |
| Rpim | 0.034 | 0.028 | 0.141 |
| Total number of observations | 12489 | 25796 | |
| Number of reflections | 100288 | 3434 | 11155 |
| <I/σ(I)> | 14.6 | 29.9 | 3.9 |
| Completeness [%] | 95.8 | 99.6 | 73.8 |
| Redundancy | 3.4 | 3.6 | 2.3 |
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 |
