7LKL
The internal aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site and the product L-tryptophan at the enzyme beta-site at 1.05 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 | SYNCHROTRON |
Source details | ALS BEAMLINE 12.3.1 |
Synchrotron site | ALS |
Beamline | 12.3.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-09-25 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.88558 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 181.741, 59.810, 67.299 |
Unit cell angles | 90.00, 94.65, 90.00 |
Refinement procedure
Resolution | 28.920 - 1.050 |
R-factor | 0.1556 |
Rwork | 0.154 |
R-free | 0.17620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5cgq |
RMSD bond length | 0.008 |
RMSD bond angle | 1.486 |
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 | Inner shell | Outer shell | |
Low resolution limit [Å] | 90.571 | 28.904 | 1.110 |
High resolution limit [Å] | 1.050 | 3.320 | 1.050 |
Rmerge | 0.115 | 0.068 | 1.031 |
Rmeas | 0.146 | 0.083 | 1.263 |
Rpim | 0.076 | 0.045 | 0.643 |
Total number of observations | 28009 | 170925 | |
Number of reflections | 312765 | 8407 | 44362 |
<I/σ(I)> | 4.5 | 8.6 | 1.5 |
Completeness [%] | 93.9 | 77.8 | 91.5 |
Redundancy | 3.8 | 3.3 | 3.9 |
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 |