6E0D
X-ray structure of a complex of thaumatin with xylene cyanol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 298 |
| Detector technology | CCD |
| Collection date | 2015-04-15 |
| Detector | RIGAKU |
| Wavelength(s) | 1.5419 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 58.654, 58.654, 151.586 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.000 - 2.240 |
| R-factor | 0.12716 |
| Rwork | 0.125 |
| R-free | 0.16405 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.524 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.000 | 2.300 |
| High resolution limit [Å] | 2.230 | 2.230 |
| Rmerge | 0.048 | 0.069 |
| Rmeas | 0.052 | 0.096 |
| Rpim | 0.020 | 0.067 |
| Number of reflections | 12161 | 238 |
| <I/σ(I)> | 32.1 | 6.1 |
| Completeness [%] | 88.5 | 20.1 |
| Redundancy | 9.4 | 1.3 |
| CC(1/2) | 0.999 | 0.933 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | Sitting drop at room temperature with 0.6 ml reservoirs composed of 0.6 M to 1.0 M sodium tartrate titrated to pH 6.5. Drops composed of equal volumes of 50 mg/ml lyophilized thaumatin in water with the reservoir solution. Crystals appear after 12 hours and grow to full size over three days |
