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 |
