8AQY
streptavidin mutant S112A with an iridium catalyst for CH activation
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-09-11 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.0000335351829919 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 192.913, 57.846, 57.846 |
| Unit cell angles | 90.00, 107.45, 90.00 |
Refinement procedure
| Resolution | 46.010 - 1.650 |
| R-factor | 0.1706 |
| Rwork | 0.169 |
| R-free | 0.20070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pk2 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 3.236 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.010 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Number of reflections | 497275 | 22922 |
| <I/σ(I)> | 17.2 | |
| Completeness [%] | 99.8 | |
| Redundancy | 6.8 | |
| CC(1/2) | 0.999 | 0.712 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.1 M HEPES 7.5 pH 10 % w/v PEG 8K 8 % v/v EG |
