6QFW
Human carbonic anhydrase II with bound IrCp* complex (cofactor 9) 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 | 2018-11-09 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.232, 41.441, 72.374 |
| Unit cell angles | 90.00, 104.36, 90.00 |
Refinement procedure
| Resolution | 40.950 - 1.200 |
| R-factor | 0.163 |
| Rwork | 0.162 |
| R-free | 0.17840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zp9 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 2.559 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.950 | 1.230 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.134 | 0.200 |
| Number of reflections | 70789 | 5020 |
| <I/σ(I)> | 13.5 | 7 |
| Completeness [%] | 98.0 | 94.4 |
| Redundancy | 9.3 | 6.4 |
| CC(1/2) | 0.995 | 0.975 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.9 | 293 | 2.6 M ammonium sulfate, 50 mM Tris-H2SO4 |
