7LPF
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 and sodium ion at the metal coordination site at 1.10 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 | 2020-08-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 182.233, 59.182, 67.325 |
Unit cell angles | 90.00, 94.70, 90.00 |
Refinement procedure
Resolution | 28.520 - 1.100 |
R-factor | 0.1733 |
Rwork | 0.172 |
R-free | 0.19920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ht3 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.530 |
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] | 90.810 | 28.499 | 1.160 |
High resolution limit [Å] | 1.099 | 3.480 | 1.100 |
Rmerge | 0.091 | 0.071 | 0.703 |
Rmeas | 0.120 | 0.081 | 1.001 |
Rpim | 0.060 | 0.042 | 0.521 |
Total number of observations | 12238 | 128798 | |
Number of reflections | 278268 | 3925 | 38200 |
<I/σ(I)> | 3.2 | 4.9 | 1.1 |
Completeness [%] | 96.4 | 41.6 | 90.8 |
Redundancy | 3.8 | 3.1 | 3.4 |
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 |