7ONM
Carbonic anhydrase II mutant (N67G-E69R-I91C) dually binding an IrCp* complex to generate an artificial transfer hydrogenase (ATHase)
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 | 2020-03-07 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 0.999995 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.172, 73.959, 74.959 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.508 - 1.769 |
| Rwork | 0.178 |
| R-free | 0.22330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qfu |
| RMSD bond length | 0.010 |
| RMSD bond angle | 2.989 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.170 | 1.800 |
| High resolution limit [Å] | 1.769 | 1.769 |
| Rmerge | 0.411 | 2.206 |
| Number of reflections | 23598 | 1304 |
| <I/σ(I)> | 6.7 | 1.3 |
| Completeness [%] | 100.0 | 99.4 |
| Redundancy | 13 | 12.6 |
| CC(1/2) | 0.988 | 0.480 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.1 M Tris pH 8.0, 0.2 M lithium chloride, 20% w/v polyethylene glycol 6,000 |
