5IRA
Expanding Nature's Catalytic Repertoire -Directed Evolution of an Artificial Metalloenzyme for In Vivo Metathesis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-02-14 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.999989 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 57.496, 57.496, 183.415 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.850 - 1.500 |
| R-factor | 0.137 |
| Rwork | 0.135 |
| R-free | 0.17400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qcb |
| RMSD bond length | 0.031 |
| RMSD bond angle | 2.675 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.850 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.066 | 1.228 |
| Number of reflections | 25264 | |
| <I/σ(I)> | 26.4 | 2.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 21.2 | 19.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 1.5 M AmSO4, 0.1 M Na acetate, pH4 |
