7LVX
The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site at 1.55 Angstrom resolution
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 | 2020-11-23 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 182.103, 59.088, 67.160 |
Unit cell angles | 90.00, 94.47, 90.00 |
Refinement procedure
Resolution | 29.540 - 1.550 |
R-factor | 0.1455 |
Rwork | 0.143 |
R-free | 0.18900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ht3 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.459 |
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] | 90.774 | 29.544 | 1.630 |
High resolution limit [Å] | 1.549 | 4.900 | 1.550 |
Rmerge | 0.034 | 0.029 | 0.091 |
Rmeas | 0.055 | 0.051 | 0.136 |
Rpim | 0.031 | 0.029 | 0.087 |
Total number of observations | 10343 | 21757 | |
Number of reflections | 97591 | 3392 | 10636 |
<I/σ(I)> | 15 | 22.3 | 6.5 |
Completeness [%] | 94.5 | 99.5 | 71.1 |
Redundancy | 2.9 | 3 | 2 |
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 |