7M2L
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 1.60 Angstrom resolution. Two 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 | 2021-01-16 |
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 - 1.600 |
R-factor | 0.1757 |
Rwork | 0.174 |
R-free | 0.20170 |
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] | 91.385 | 39.411 | 1.690 |
High resolution limit [Å] | 1.599 | 5.060 | 1.600 |
Rmerge | 0.043 | 0.021 | 0.362 |
Rmeas | 0.061 | 0.037 | 0.497 |
Rpim | 0.034 | 0.022 | 0.293 |
Total number of observations | 9363 | 31723 | |
Number of reflections | 92823 | 3081 | 12775 |
<I/σ(I)> | 8.3 | 18.7 | 2 |
Completeness [%] | 99.1 | 99.6 | 94.1 |
Redundancy | 2.9 | 3 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 298 | 50 mM Bicine-NaOH, 10% PEG 8,000, 2 mM Spermine, pH 7.8 |