7JTT
The external aldimine crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-S377A in complex F9 inhibitor at the alpha-site and cesium ion at the metal coordination site. The single beta-Q114 rotamer conformation 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 | 2020-01-11 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 180.749, 57.850, 67.110 |
Unit cell angles | 90.00, 94.54, 90.00 |
Refinement procedure
Resolution | 38.820 - 1.640 |
R-factor | 0.1889 |
Rwork | 0.188 |
R-free | 0.21800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6sxy |
RMSD bond length | 0.005 |
RMSD bond angle | 1.213 |
Data reduction software | MOSFLM (7.3.0) |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP (11.7.02) |
Refinement software | REFMAC (5.8.0266) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 90.091 | 38.820 | 1.730 |
High resolution limit [Å] | 1.640 | 5.190 | 1.640 |
Rmerge | 0.041 | 0.309 | |
Rmeas | 0.100 | 0.064 | 0.440 |
Rpim | 0.053 | 0.034 | 0.233 |
Total number of observations | 263605 | ||
Number of reflections | 78381 | 2793 | 10769 |
<I/σ(I)> | 7.3 | 12.9 | 2.1 |
Completeness [%] | 92.3 | 99.7 | 87.3 |
Redundancy | 3.4 | 3.5 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 298 | 50 mM Bicine-CsOH, 10% PEG 8,000, 4 mM Spermine, pH 7.8 |