4Y6G
Crystal structure of Tryptophan Synthase from Salmonella typhimurium in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor in the alpha-site and beta-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 | 2013-03-05 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 184.170, 59.840, 67.300 |
Unit cell angles | 90.00, 94.91, 90.00 |
Refinement procedure
Resolution | 21.690 - 1.650 |
R-factor | 0.1592 |
Rwork | 0.158 |
R-free | 0.17910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4wx2 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.499 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP (11.2.08) |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 91.747 | 21.689 | 1.740 |
High resolution limit [Å] | 1.650 | 5.220 | 1.650 |
Rmerge | 0.021 | 0.458 | |
Rmeas | 0.056 | ||
Rpim | 0.030 | 0.014 | 0.310 |
Total number of observations | 276270 | 9143 | 37626 |
Number of reflections | 87302 | ||
<I/σ(I)> | 11.9 | 27.5 | 2.3 |
Completeness [%] | 99.4 | 98.3 | 98 |
Redundancy | 3.2 | 3.2 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 293 | 50 mM Bicine-NaOH, 10% PEG 8,000, 2 mM spermine, pH 7.8, 100mM NaCl |