8Q0S
X-ray structure of the single chain monellin derivative MNEI
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-03-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.96 |
| Spacegroup name | P 1 |
| Unit cell lengths | 31.650, 38.970, 44.130 |
| Unit cell angles | 106.00, 109.52, 103.36 |
Refinement procedure
| Resolution | 38.390 - 1.190 |
| Rwork | 0.216 |
| R-free | 0.25620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.768 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.390 | 1.210 |
| High resolution limit [Å] | 1.190 | 1.190 |
| Rmerge | 0.037 | 0.679 |
| Rmeas | 0.044 | 0.815 |
| Rpim | 0.024 | 0.443 |
| Number of reflections | 52760 | 2446 |
| <I/σ(I)> | 14.2 | |
| Completeness [%] | 92.7 | 85.4 |
| Redundancy | 3.4 | 3.3 |
| CC(1/2) | 0.999 | 0.726 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 293 | 30-33% PEG4K, 0.1 M sodium acetate buffer pH 4.5 and 0.2 M ammonium sulfate |
