7ONV
Carbonic anhydrase II mutant (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 | 2019-03-29 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1.0007 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.278, 71.807, 73.694 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.874 - 1.040 |
| Rwork | 0.183 |
| R-free | 0.20030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qfu |
| RMSD bond length | 0.016 |
| RMSD bond angle | 3.093 |
| 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] | 36.874 | 1.060 |
| High resolution limit [Å] | 1.040 | 1.040 |
| Rmerge | 0.048 | 0.198 |
| Number of reflections | 105855 | 8961 |
| <I/σ(I)> | 5.9 | 2 |
| Completeness [%] | 98.1 | |
| Redundancy | 1.9 | 2 |
| CC(1/2) | 0.997 | 0.807 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.1 M TRIS 8.5 pH, 0.2 M MgCl2, 25% w/v PEG 3350 |
