4ZQC
Tryptophan Synthase from Salmonella typhimurium in complex with two molecules of N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor in the alpha-site and a single F6F molecule in the beta-site at 1.54 Angstrom resolution.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 12.3.1 |
| Synchrotron site | ALS |
| Beamline | 12.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-04-18 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97930 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 183.529, 58.630, 67.220 |
| Unit cell angles | 90.00, 94.92, 90.00 |
Refinement procedure
| Resolution | 29.310 - 1.540 |
| R-factor | 0.1382 |
| Rwork | 0.136 |
| R-free | 0.18660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4y6g |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.736 |
| Data reduction software | iMOSFLM (7.1.3) |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | MOLREP (11.3.02) |
| Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 1.620 |
| High resolution limit [Å] | 1.540 | 4.870 | 1.540 |
| Rmerge | 0.105 | 0.044 | 0.556 |
| Rmeas | 0.123 | ||
| Rpim | 0.063 | 0.038 | 0.026 |
| Total number of observations | 376716 | 13782 | 53926 |
| Number of reflections | 99870 | ||
| <I/σ(I)> | 7.2 | 14.5 | 2.1 |
| Completeness [%] | 95.0 | 98.2 | 92.4 |
| Redundancy | 3.8 | 4.1 | 3.8 |
| CC(1/2) | 0.987 | 0.990 | 0.813 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 298 | 50 mM Bicine-NaOH, containing 10-14% PEG 8,000, and 2 mM spermine |
