7LGX
The aminoacrylate form of mutant beta-K167T Salmonella typhimurium Tryptophan Synthase in complex with with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, benzimidazole (BZI) at the enzyme beta site and cesium ion at the metal coordination site at 1.80 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 | 2020-10-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9792 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 183.332, 60.080, 67.273 |
Unit cell angles | 90.00, 94.83, 90.00 |
Refinement procedure
Resolution | 39.310 - 1.800 |
R-factor | 0.2025 |
Rwork | 0.201 |
R-free | 0.23680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4hpx |
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] | 91.341 | 39.314 | 1.900 |
High resolution limit [Å] | 1.797 | 5.690 | 1.800 |
Rmerge | 0.089 | 0.056 | 0.540 |
Rmeas | 0.103 | 0.064 | 0.627 |
Rpim | 0.040 | 0.024 | 0.253 |
Total number of observations | 14262 | 64593 | |
Number of reflections | 67106 | 2202 | 9778 |
<I/σ(I)> | 9.5 | 19.5 | 3.3 |
Completeness [%] | 98.9 | 98.5 | 99.2 |
Redundancy | 6.5 | 6.5 | 6.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.6 | 298 | 50 mM Bicine-CsOH, 10% PEG 8,000, 6 mM spermine, pH 7.6 |