7ONQ
Carbonic anhydrase II mutant (E69C) 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 1 21 1 |
| Unit cell lengths | 42.295, 41.462, 72.200 |
| Unit cell angles | 90.00, 103.90, 90.00 |
Refinement procedure
| Resolution | 41.091 - 1.650 |
| Rwork | 0.134 |
| R-free | 0.16990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qfu |
| RMSD bond length | 0.015 |
| RMSD bond angle | 4.521 |
| 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] | 41.091 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.055 | 0.286 |
| Number of reflections | 29132 | 1163 |
| <I/σ(I)> | 26 | 4.6 |
| Completeness [%] | 98.7 | |
| Redundancy | 6.2 | |
| CC(1/2) | 0.999 | 0.903 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.1 M HEPES sodium pH 7.5, 1.4 M Sodium citrate tribasic dihydrate |
