7JHW
The internal aldimine crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-S377A in complex with inhibitor 2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate (F9F) at the alpha-site and Cesium ion at the metal coordination site
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 | 2020-02-16 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 181.359, 58.400, 67.150 |
Unit cell angles | 90.00, 94.31, 90.00 |
Refinement procedure
Resolution | 36.440 - 1.650 |
R-factor | 0.1779 |
Rwork | 0.176 |
R-free | 0.21730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6c73 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.442 |
Data reduction software | MOSFLM (7.2.2) |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP (11.6.04) |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 90.423 | 36.413 | 1.740 |
High resolution limit [Å] | 1.650 | 5.220 | 1.650 |
Rmerge | 0.106 | 0.067 | 0.404 |
Rmeas | 0.140 | 0.094 | 0.561 |
Rpim | 0.070 | 0.047 | 0.277 |
Total number of observations | 10524 | 38827 | |
Number of reflections | 71493 | 2724 | 9770 |
<I/σ(I)> | 6.6 | 10.3 | 2.6 |
Completeness [%] | 84.9 | 98.7 | 79.8 |
Redundancy | 3.8 | 3.9 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 50 mM Bicine-CsOH, 8% PEG 8,000, 4 mM Spermine, pH 8.0 |