5BW6
Tryptophan Synthase from Salmonella typhimurium in complex with a single molecule of 2-({[4-(trifluoromethoxy)phenyl]carbonyl}amino)ethyl dihydrogen phosphate (F6) in the alpha-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 | 2013-03-01 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 183.030, 58.900, 67.230 |
Unit cell angles | 90.00, 94.91, 90.00 |
Refinement procedure
Resolution | 19.830 - 1.820 |
R-factor | 0.1705 |
Rwork | 0.168 |
R-free | 0.21430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4wx2 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.655 |
Data reduction software | MOSFLM (7.1.3) |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP (11.3.02) |
Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.000 | 20.000 | 1.920 |
High resolution limit [Å] | 1.820 | 5.760 | 1.820 |
Rmerge | 0.043 | 0.018 | 0.454 |
Rmeas | 0.056 | ||
Rpim | 0.035 | 0.015 | 0.014 |
Total number of observations | 100061 | 4719 | 13824 |
Number of reflections | 46573 | ||
<I/σ(I)> | 13.1 | 34 | 2 |
Completeness [%] | 72.8 | 91.6 | 69.7 |
Redundancy | 2.1 | 2.4 | 2.1 |
CC(1/2) | 0.999 | 0.999 | 0.756 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 298 | 50mM Bicine-NaOH, pH 7.8, containing 50mM NaCl, 2mM spermine, and 10% PEG 8000 |